fenpropimorph_CONF50_water

Title:	fenpropimorph_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437441
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H33NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
fenpropimorph_CONF50_water
O	0.941594	3.525788	-0.000921
N	1.825146	1.136604	1.219200
C	2.332412	-0.219617	1.342097
C	2.722257	-0.965876	0.043863
C	2.760822	2.051542	0.595224
C	0.543077	1.210556	0.546446
C	2.213464	3.469980	0.625008
C	0.005267	2.630195	0.576661
C	2.026641	-2.334419	-0.061567
C	4.233474	-1.139142	-0.056039
C	3.126299	4.442503	-0.089236
C	-1.294096	2.749980	-0.189357
C	0.537333	-2.219999	-0.216309
C	-3.763090	-1.570521	-0.585500
C	-2.259669	-1.804762	-0.486373
C	-0.017240	-1.780589	-1.413840
C	-0.336288	-2.474659	0.837941
C	-1.384356	-1.575451	-1.546683
C	-1.701910	-2.270486	0.705944
C	-4.501895	-2.892635	-0.347355
C	-4.174150	-1.029038	-1.953450
C	-4.189569	-0.553775	0.480618
H	1.577355	-0.790142	1.889134
H	3.205393	-0.181976	2.001225
H	2.399838	-0.373175	-0.819324
H	2.985662	1.782944	-0.450909
H	3.706402	2.027664	1.142694
H	-0.168205	0.555215	1.054659
H	0.594102	0.877879	-0.503264
H	2.111561	3.776439	1.676798
H	-0.165644	2.914363	1.625723
H	2.443081	-2.870145	-0.919280
H	2.266762	-2.929639	0.824601
H	4.748185	-0.177823	-0.008659
H	4.520889	-1.623349	-0.991089
H	4.613164	-1.752897	0.764496
H	4.110066	4.448789	0.379870
H	3.255695	4.169915	-1.137941
H	2.733873	5.458869	-0.045755
H	-2.049121	2.095562	0.247595
H	-1.682256	3.768406	-0.158084
H	-1.168790	2.462201	-1.234686
H	0.629531	-1.578146	-2.260484
H	0.057738	-2.828371	1.783907
H	-1.756952	-1.226721	-2.500322
H	-2.338996	-2.477173	1.557896
H	-5.581389	-2.745102	-0.421206
H	-4.293922	-3.303140	0.641771
H	-4.217989	-3.643691	-1.086655
H	-3.931577	-1.721571	-2.761340
H	-3.698615	-0.071771	-2.175841
H	-5.253374	-0.869581	-1.975741
H	-3.978444	-0.905639	1.491284
H	-5.263207	-0.363843	0.418743
H	-3.674966	0.400105	0.345959

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.418645
O1	C8	1.418589
N2	C6	1.449747
N2	C5	1.449809
N2	C3	1.453189
C3	C4	1.547350
C3	H23	1.093096
C3	H24	1.094515
C4	C10	1.524394
C4	H25	1.095600
C4	C9	1.538801
C5	C7	1.520676
C5	H27	1.092893
C5	H26	1.103219
C6	H29	1.102347
C6	H28	1.092554
C6	C8	1.518396
C7	H30	1.100256
C7	C11	1.513015
C8	H31	1.100224
C8	C12	1.513102
C9	C13	1.501691
C9	H32	1.093662
C9	H33	1.094184
C10	H34	1.091470
C10	H36	1.092766
C10	H35	1.091505
C11	H37	1.089907
C11	H38	1.091251
C11	H39	1.090362
C12	H41	1.090338
C12	H42	1.091435
C12	H40	1.090529
C13	C17	1.392662
C13	C16	1.390940
C14	C21	1.527567
C14	C15	1.524785
C14	C20	1.533144
C14	C22	1.533709
C15	C19	1.396286
C15	C18	1.393920
C16	C18	1.388789
C16	H43	1.084482
C17	H44	1.084076
C17	C19	1.387095
C18	H45	1.081604
C19	H46	1.083707
C20	H47	1.092029
C20	H48	1.090934
C20	H49	1.091445
C21	H51	1.091765
C21	H52	1.091168
C21	H50	1.091389
C22	H55	1.092170
C22	H54	1.092063
C22	H53	1.090792

Solvation input


CPCM Dielectric	-0.02072686Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-912.07918424	Eh
Nuclear Repulsion	1948.29717121	Eh
Electronic Energy	-2860.37635544	Eh
One Electron Energy	-5106.92831937	Eh
Two Electron Energy	2246.55196393	Eh
Potential Energy	-1819.67151721	Eh
Kinetic Energy	907.59233297	Eh
Virial Ratio	2.00494369
Dispersion correction	-0.029990208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.02308	3.23609	0.21301
y	2.29503	-2.90248	-0.60746
z	-1.61365	1.79394	0.18029
μ [Debye]			1.69917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07918424	Eh
Final Single Point Energy	-912.10917444
CPCM Dielectric	-0.02072686	Eh
Nuclear Repulsion	1948.29717121	Eh
Dispersion correction	-0.029990208	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License