difenoconazole_RR_CONF77_gas

Title:	difenoconazole_RR_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210212
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_RR_CONF77_gas
Cl	2.056039	-0.547691	-2.697807
Cl	-7.370062	-2.104036	1.653995
O	2.362424	0.963051	1.552175
O	3.263972	-0.361808	-0.024613
O	-2.822501	-0.594278	-1.708693
N	4.174856	2.376057	-0.076506
N	5.277425	1.994519	-0.728008
N	5.820043	3.114328	1.138485
C	2.383521	0.701295	0.174884
C	3.034615	-0.082545	2.241804
C	2.866424	1.985357	-0.523082
C	3.981630	-0.597916	1.165680
C	0.996899	0.332593	-0.336573
C	2.071724	-1.131905	2.766345
C	0.766504	-0.226615	-1.593341
C	-0.119140	0.588315	0.453228
C	-0.510719	-0.548716	-2.021909
C	-1.406469	0.286822	0.043777
C	-1.598628	-0.294324	-1.201340
C	4.518190	3.038600	1.039090
C	6.237234	2.459853	0.032882
C	-3.847418	-0.938995	-0.875959
C	-5.079523	-0.341714	-1.090347
C	-3.698612	-1.900662	0.115309
C	-6.169321	-0.705160	-0.315696
C	-4.785028	-2.255431	0.896913
C	-6.016413	-1.656299	0.679575
H	3.578064	0.376482	3.070975
H	2.159897	2.790211	-0.313770
H	2.909196	1.844304	-1.600712
H	4.939216	-0.066449	1.170760
H	4.181106	-1.667795	1.245934
H	2.610020	-1.866595	3.366823
H	1.570235	-1.662060	1.955676
H	1.309983	-0.680509	3.401918
H	0.020203	1.040963	1.424354
H	-0.664471	-0.992771	-2.995817
H	-2.242675	0.511379	0.692054
H	3.796139	3.443782	1.730266
H	7.277352	2.330461	-0.222244
H	-5.186777	0.401483	-1.869114
H	-2.741929	-2.379808	0.278691
H	-7.131893	-0.242958	-0.484243
H	-4.673940	-3.004881	1.668093

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	1.727957
Cl2	C27	1.726942
O3	C10	1.421513
O3	C9	1.402103
O4	C12	1.409815
O4	C9	1.394697
O5	C22	1.364819
O5	C19	1.358398
N6	C11	1.436687
N6	C20	1.342161
N6	N7	1.336295
N7	C21	1.310238
N8	C21	1.350831
N8	C20	1.307836
C9	C11	1.539210
C9	C13	1.523237
C10	C12	1.523315
C10	C14	1.517715
C10	H28	1.092505
C11	H29	1.091230
C11	H30	1.087663
C12	H31	1.095196
C12	H32	1.091271
C13	C15	1.394726
C13	C16	1.390943
C14	H33	1.090920
C14	H34	1.090752
C14	H35	1.089936
C15	C17	1.385178
C16	C18	1.384111
C16	H36	1.080459
C17	C19	1.386216
C17	H37	1.081352
C18	C19	1.387434
C18	H38	1.081633
C20	H39	1.078543
C21	H40	1.078739
C22	C24	1.389086
C22	C23	1.385926
C23	C25	1.385582
C23	H41	1.081815
C24	C26	1.384581
C24	H42	1.082366
C25	C27	1.385139
C25	H43	1.081010
C26	C27	1.386544
C26	H44	1.081080

Total SCF energy

	Value	Units
Total Energy	-2044.66831682	Eh
Nuclear Repulsion	2705.62935343	Eh
Electronic Energy	-4750.29767025	Eh
One Electron Energy	-8181.30205444	Eh
Two Electron Energy	3431.00438419	Eh
Potential Energy	-4083.37688292	Eh
Kinetic Energy	2038.70856611	Eh
Virial Ratio	2.00292330
Dispersion correction	-0.024852719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.05955	-19.06491	-1.00536
y	3.90744	-4.25306	-0.34562
z	13.23677	-12.53738	0.69939
μ [Debye]			3.23453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66831682	Eh
Final Single Point Energy	-2044.69316953
Nuclear Repulsion	2705.62935343	Eh
Dispersion correction	-0.024852719	Eh

Report data

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