fenpropimorph_CONF47_water

Title:	fenpropimorph_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437443
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_CONF47_water
O	2.587809	4.552289	0.360653
N	2.388185	1.721583	0.533885
C	2.820798	0.379179	0.183922
C	1.698640	-0.572607	-0.225607
C	3.475218	2.457062	1.156095
C	1.920049	2.452151	-0.631742
C	3.046878	3.869076	1.516248
C	1.516431	3.872207	-0.272448
C	0.729986	-0.821175	0.938596
C	2.303751	-1.875064	-0.733249
C	4.182855	4.667289	2.117865
C	1.114978	4.661789	-1.500165
C	-0.542203	-1.497120	0.516706
C	-4.270592	-3.356221	-0.784335
C	-2.955979	-2.735288	-0.324575
C	-1.545108	-0.768607	-0.124308
C	-0.768115	-2.851533	0.722120
C	-2.721257	-1.372161	-0.533428
C	-1.951888	-3.458981	0.311228
C	-4.347549	-4.849578	-0.471632
C	-4.416470	-3.173106	-2.300124
C	-5.436894	-2.655553	-0.076246
H	3.329643	-0.047120	1.054855
H	3.572137	0.411725	-0.624300
H	1.133520	-0.127155	-1.051128
H	4.363190	2.507992	0.500492
H	3.781463	1.938536	2.067656
H	1.047051	1.952844	-1.056922
H	2.691578	2.482657	-1.423482
H	2.226461	3.806707	2.247397
H	0.661487	3.821694	0.418987
H	1.238170	-1.421131	1.700157
H	0.482686	0.133538	1.405583
H	2.950368	-1.699982	-1.595338
H	1.534128	-2.583462	-1.042613
H	2.905988	-2.358353	0.040823
H	3.861681	5.678110	2.373797
H	4.531365	4.190357	3.034456
H	5.029282	4.739483	1.432344
H	1.934929	4.726489	-2.217811
H	0.272281	4.179316	-1.996084
H	0.807117	5.674583	-1.238239
H	-1.403920	0.292882	-0.298672
H	-0.011610	-3.449465	1.217836
H	-3.472748	-0.762125	-1.020695
H	-2.074825	-4.516968	0.501403
H	-4.278864	-5.050608	0.599081
H	-3.560156	-5.416428	-0.972110
H	-5.303799	-5.247867	-0.815626
H	-3.603081	-3.663804	-2.838548
H	-4.418857	-2.120352	-2.587584
H	-5.356026	-3.608596	-2.648039
H	-5.467757	-1.587375	-0.295975
H	-5.369164	-2.770100	1.007312
H	-6.389227	-3.083358	-0.396928

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	C8	1.418161
O1	C7	1.418776
N2	C6	1.453123
N2	C3	1.453161
N2	C5	1.452486
C3	C4	1.527367
C3	H23	1.095070
C3	H24	1.103989
C4	C10	1.523238
C4	H25	1.095113
C4	C9	1.534746
C5	C7	1.518871
C5	H26	1.104945
C5	H27	1.092519
C6	C8	1.519394
C6	H29	1.105911
C6	H28	1.091884
C7	C11	1.513120
C7	H30	1.100706
C8	C12	1.513900
C8	H31	1.100710
C9	H33	1.091197
C9	C13	1.501119
C9	H32	1.094611
C10	H34	1.091771
C10	H35	1.090804
C10	H36	1.093364
C11	H39	1.091600
C11	H38	1.090441
C11	H37	1.091061
C12	H42	1.090475
C12	H40	1.091568
C12	H41	1.090346
C13	C16	1.395510
C13	C17	1.388404
C14	C20	1.527685
C14	C21	1.533763
C14	C15	1.524842
C14	C22	1.533814
C15	C18	1.398867
C15	C19	1.391465
C16	C18	1.383829
C16	H43	1.084940
C17	C19	1.392531
C17	H44	1.084231
C18	H45	1.083657
C19	H46	1.081950
C20	H47	1.091585
C20	H49	1.091504
C20	H48	1.091689
C21	H52	1.092457
C21	H50	1.091919
C21	H51	1.091297
C22	H54	1.091699
C22	H53	1.090980
C22	H55	1.092150

Solvation input


CPCM Dielectric	-0.02058417Eh
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	-912.08293799	Eh
Nuclear Repulsion	1828.73750332	Eh
Electronic Energy	-2740.82044130	Eh
One Electron Energy	-4867.73405503	Eh
Two Electron Energy	2126.91361373	Eh
Potential Energy	-1819.65339752	Eh
Kinetic Energy	907.57045953	Eh
Virial Ratio	2.00497204
Dispersion correction	-0.025641794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.02107	2.01468	-0.00639
y	-2.95352	2.33805	-0.61547
z	-4.48630	4.38099	-0.10530
μ [Debye]			1.58722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.08293799	Eh
Final Single Point Energy	-912.10857978
CPCM Dielectric	-0.02058417	Eh
Nuclear Repulsion	1828.73750332	Eh
Dispersion correction	-0.025641794	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License