fenpropimorph_CONF88_water

Title:	fenpropimorph_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437423
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_CONF88_water
O	3.581156	4.543641	0.098179
N	2.490017	1.978166	-0.449510
C	2.321251	0.561316	-0.175853
C	0.881646	0.056393	-0.270139
C	2.013897	2.793431	0.654644
C	3.886689	2.288851	-0.698721
C	2.217675	4.272630	0.376753
C	4.073724	3.768373	-0.982415
C	0.838240	-1.390430	0.245725
C	0.342669	0.160669	-1.689839
C	1.799643	5.125240	1.555154
C	5.529312	4.121295	-1.193199
C	-0.546134	-1.972082	0.267866
C	-4.607955	-3.568595	0.247159
C	-3.195751	-2.994385	0.277834
C	-1.465839	-1.587875	1.237159
C	-0.973999	-2.880559	-0.697558
C	-2.762688	-2.087586	1.242825
C	-2.267725	-3.378089	-0.692700
C	-5.470216	-3.049384	1.396278
C	-4.536648	-5.096514	0.353103
C	-5.282642	-3.182658	-1.074304
H	2.730172	0.306973	0.817412
H	2.921283	0.004858	-0.903085
H	0.244258	0.655123	0.390140
H	2.525379	2.528552	1.597967
H	0.947912	2.619342	0.811350
H	4.231733	1.718663	-1.564410
H	4.529722	2.002213	0.152774
H	1.608806	4.546210	-0.497961
H	3.509245	4.018645	-1.893210
H	1.487899	-2.011239	-0.379089
H	1.259192	-1.414171	1.254958
H	0.401280	1.180390	-2.066963
H	-0.702602	-0.144501	-1.748879
H	0.911360	-0.478308	-2.370591
H	1.942416	6.185898	1.346247
H	0.742444	4.971934	1.771870
H	2.366783	4.872616	2.452698
H	6.133811	3.869838	-0.320067
H	5.926806	3.571733	-2.046591
H	5.651816	5.184771	-1.400826
H	-1.167671	-0.886367	2.008520
H	-0.283992	-3.204184	-1.468525
H	-3.433996	-1.755369	2.023367
H	-2.553498	-4.081811	-1.465552
H	-5.591757	-1.965075	1.363694
H	-5.057454	-3.312909	2.371804
H	-6.466871	-3.489627	1.334877
H	-3.974512	-5.539375	-0.470151
H	-5.540018	-5.527604	0.332464
H	-4.060971	-5.406109	1.285550
H	-5.347770	-2.098465	-1.183456
H	-6.298156	-3.582585	-1.114919
H	-4.742483	-3.572541	-1.938268

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	1.417791
O1	C8	1.418220
N2	C6	1.452351
N2	C3	1.452871
N2	C5	1.452757
C3	C4	1.528496
C3	H23	1.103849
C3	H24	1.094783
C4	C9	1.536651
C4	C10	1.522142
C4	H25	1.095769
C5	H27	1.091415
C5	C7	1.518808
C5	H26	1.105275
C6	H28	1.092514
C6	H29	1.104851
C6	C8	1.518041
C7	C11	1.513381
C7	H30	1.100315
C8	C12	1.512521
C8	H31	1.100373
C9	H33	1.093762
C9	H32	1.094465
C9	C13	1.501766
C10	H34	1.088801
C10	H35	1.090507
C10	H36	1.093217
C11	H38	1.090018
C11	H37	1.090423
C11	H39	1.091353
C12	H40	1.091334
C12	H42	1.090457
C12	H41	1.090091
C13	C17	1.392998
C13	C16	1.390324
C14	C20	1.527596
C14	C21	1.533247
C14	C22	1.533106
C14	C15	1.524788
C15	C18	1.393211
C15	C19	1.396566
C16	H43	1.084442
C16	C18	1.389806
C17	H44	1.084082
C17	C19	1.386105
C18	H45	1.081789
C19	H46	1.083601
C20	H47	1.091586
C20	H49	1.091286
C20	H48	1.091544
C21	H50	1.090812
C21	H52	1.091593
C21	H51	1.092253
C22	H55	1.090969
C22	H54	1.092181
C22	H53	1.091618

Solvation input


CPCM Dielectric	-0.02101655Eh
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	-912.08283845	Eh
Nuclear Repulsion	1803.30067234	Eh
Electronic Energy	-2715.38351078	Eh
One Electron Energy	-4816.85645706	Eh
Two Electron Energy	2101.47294628	Eh
Potential Energy	-1819.67325863	Eh
Kinetic Energy	907.59042019	Eh
Virial Ratio	2.00494983
Dispersion correction	-0.025283378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.80978	4.53851	-0.27127
y	-0.50746	-0.11501	-0.62247
z	-1.25127	1.19139	-0.05988
μ [Debye]			1.73260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.08283845	Eh
Final Single Point Energy	-912.10812183
CPCM Dielectric	-0.02101655	Eh
Nuclear Repulsion	1803.30067234	Eh
Dispersion correction	-0.025283378	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License