Fenpropathrin_CONF64_water

Title:	Fenpropathrin_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459637
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF64_water
O	0.085149	1.564001	-1.484002
O	0.333382	2.263510	0.616261
O	-2.655432	-2.480935	0.143478
N	-1.531016	4.514001	-1.070633
C	3.404581	1.885419	0.119776
C	2.976654	0.504536	0.493754
C	2.185940	1.271947	-0.568096
C	3.262337	3.034960	1.091117
C	4.607466	2.091099	-0.776010
C	3.749577	-0.691260	-0.017146
C	2.365781	0.218264	1.845590
C	0.819505	1.750146	-0.361353
C	-1.281814	1.934900	-1.433128
C	-2.096344	1.085676	-0.480439
C	-1.419594	3.375692	-1.191699
C	-1.962457	-0.294042	-0.587034
C	-2.983351	1.632353	0.436271
C	-2.710174	-1.115929	0.243163
C	-3.737997	0.794653	1.245073
C	-3.600268	-0.580820	1.163219
C	-1.444438	-3.119658	0.044767
C	-0.315336	-2.686715	0.728779
C	-1.407746	-4.273118	-0.726304
C	0.857377	-3.422187	0.629331
C	-0.229441	-5.000708	-0.810125
C	0.909113	-4.578113	-0.137703
H	2.365451	0.934666	-1.582638
H	2.491778	2.911495	1.845243
H	4.209192	3.168491	1.618234
H	3.057891	3.964646	0.557483
H	5.530810	2.027994	-0.196787
H	4.673470	1.371956	-1.590054
H	4.570509	3.084737	-1.226384
H	4.111583	-0.570222	-1.036106
H	4.611771	-0.888849	0.622862
H	3.117832	-1.580768	-0.001726
H	3.157537	-0.029451	2.555567
H	1.791996	1.035238	2.271554
H	1.703477	-0.647403	1.783006
H	-1.643566	1.766521	-2.451219
H	-1.289298	-0.726904	-1.317177
H	-3.098363	2.704198	0.530401
H	-4.429744	1.220458	1.959043
H	-4.180338	-1.235152	1.800848
H	-0.340413	-1.793632	1.340441
H	-2.296755	-4.601022	-1.249695
H	1.735475	-3.086540	1.165395
H	-0.204248	-5.901352	-1.409128
H	1.827565	-5.145041	-0.208050

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	C12	1.354352
O1	C13	1.417301
O2	C12	1.206477
O3	C18	1.369735
O3	C21	1.372668
N4	C15	1.150139
C5	C8	1.511682
C5	C9	1.513826
C5	C7	1.527940
C5	C6	1.493258
C6	C10	1.512732
C6	C11	1.510820
C6	C7	1.530253
C7	C12	1.462382
C7	H27	1.084102
C8	H30	1.091274
C8	H29	1.091887
C8	H28	1.085224
C9	H31	1.091808
C9	H32	1.088205
C9	H33	1.091567
C10	H35	1.091801
C10	H36	1.091130
C10	H34	1.088108
C11	H37	1.091928
C11	H39	1.091761
C11	H38	1.085413
C13	C14	1.514020
C13	C15	1.467363
C13	H40	1.093492
C14	C16	1.390291
C14	C17	1.387802
C16	H41	1.083338
C16	C18	1.387013
C17	H42	1.082100
C17	C19	1.387585
C18	C20	1.387484
C19	H43	1.081470
C19	C20	1.384773
C20	H44	1.082221
C21	C23	1.387936
C21	C22	1.389310
C22	H45	1.082754
C22	C24	1.387827
C23	H46	1.082495
C23	C25	1.387377
C24	H47	1.082164
C24	C26	1.388230
C25	H48	1.081942
C25	C26	1.388180
C26	H49	1.081624

Solvation input


CPCM Dielectric	-0.03613228Eh
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	-1132.68333103	Eh
Nuclear Repulsion	2320.05022951	Eh
Electronic Energy	-3452.73356054	Eh
One Electron Energy	-6149.09014262	Eh
Two Electron Energy	2696.35658208	Eh
Potential Energy	-2260.34537902	Eh
Kinetic Energy	1127.66204798	Eh
Virial Ratio	2.00445283
Dispersion correction	-0.026813122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.61588	-28.23247	1.38341
y	-2.37119	0.16556	-2.20563
z	5.98423	-6.64179	-0.65756
μ [Debye]			6.82557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68333103	Eh
Final Single Point Energy	-1132.71014415
CPCM Dielectric	-0.03613228	Eh
Nuclear Repulsion	2320.05022951	Eh
Dispersion correction	-0.026813122	Eh

Report data

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