difenoconazole_RS_CONF155_gas

Title:	difenoconazole_RS_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210008
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF155_gas
Cl	1.955692	0.033675	-2.733489
Cl	-7.737564	0.629925	1.069042
O	3.496876	0.073328	-0.203315
O	2.491095	-0.489920	1.720812
O	-2.529186	1.717675	-1.372300
N	3.646992	-2.689579	0.412263
N	4.742832	-2.780188	-0.346268
N	5.153098	-3.558142	1.717174
C	2.392683	-0.580521	0.319802
C	3.915452	1.040842	0.739058
C	2.448015	-2.064327	-0.069837
C	3.580348	0.348551	2.054148
C	1.077441	0.039787	-0.142366
C	5.377939	1.351611	0.535275
C	0.807739	0.340572	-1.477660
C	0.068164	0.304159	0.778562
C	-0.405291	0.882135	-1.870795
C	-1.150394	0.848440	0.412357
C	-1.383777	1.139920	-0.923953
C	3.912351	-3.152039	1.644164
C	5.617188	-3.307716	0.473386
C	-3.717833	1.430583	-0.765068
C	-4.112823	0.123817	-0.508947
C	-4.560753	2.487822	-0.461208
C	-5.351287	-0.121046	0.059278
C	-5.804549	2.241943	0.097965
C	-6.192683	0.938671	0.361941
H	3.315737	1.956012	0.630978
H	2.414832	-2.182876	-1.150504
H	1.580527	-2.571938	0.354342
H	4.422776	-0.250845	2.418351
H	3.282198	1.045989	2.839270
H	5.721818	2.062348	1.287270
H	5.979945	0.446090	0.613006
H	5.550155	1.795036	-0.444309
H	0.243794	0.086217	1.822111
H	-0.591396	1.108412	-2.911699
H	-1.899745	1.048316	1.166571
H	3.179619	-3.178056	2.435305
H	6.626038	-3.529474	0.162457
H	-3.462954	-0.705774	-0.755854
H	-4.246629	3.501802	-0.669820
H	-5.663528	-1.136848	0.257718
H	-6.465127	3.064819	0.332752

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.728898
Cl2	C27	1.726839
O3	C10	1.413986
O3	C9	1.385789
O4	C12	1.414432
O4	C9	1.407381
O5	C22	1.365296
O5	C19	1.358962
N6	C11	1.435586
N6	C20	1.342336
N6	N7	1.335831
N7	C21	1.309434
N8	C21	1.350963
N8	C20	1.307556
C9	C11	1.535109
C9	C13	1.525858
C10	C12	1.523490
C10	C14	1.508964
C10	H28	1.099489
C11	H30	1.090932
C11	H29	1.087656
C12	H31	1.096177
C12	H32	1.091664
C13	C15	1.395070
C13	C16	1.391632
C14	H33	1.090365
C14	H34	1.090148
C14	H35	1.088976
C15	C17	1.385383
C16	C18	1.383919
C16	H36	1.080435
C17	C19	1.385784
C17	H37	1.081350
C18	C19	1.387499
C18	H38	1.081811
C20	H39	1.078646
C21	H40	1.078718
C22	C23	1.388975
C22	C24	1.385857
C23	C25	1.384424
C23	H41	1.082365
C24	C26	1.385698
C24	H42	1.081826
C25	C27	1.386561
C25	H43	1.081077
C26	C27	1.385225
C26	H44	1.081024

Total SCF energy

	Value	Units
Total Energy	-2044.66952270	Eh
Nuclear Repulsion	2694.12556361	Eh
Electronic Energy	-4738.79508631	Eh
One Electron Energy	-8158.35276979	Eh
Two Electron Energy	3419.55768348	Eh
Potential Energy	-4083.38872902	Eh
Kinetic Energy	2038.71920632	Eh
Virial Ratio	2.00291865
Dispersion correction	-0.024254613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.03590	-26.78748	-0.75158
y	2.39712	-1.29192	1.10520
z	10.38327	-9.89869	0.48458
μ [Debye]			3.61359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.6695227	Eh
Final Single Point Energy	-2044.69377732
Nuclear Repulsion	2694.12556361	Eh
Dispersion correction	-0.024254613	Eh

Report data

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