oxpoconazole_CONF76_gas

Title:	oxpoconazole_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212233
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF76_gas
Cl	-5.474172	3.131869	1.630389
O	2.039515	1.460524	0.567946
O	3.276733	-2.183689	-1.599362
N	2.654693	-0.600401	-0.095568
N	1.491408	-2.641564	-0.278316
N	-0.294096	-3.920709	-0.466958
C	1.636523	0.124363	0.724597
C	3.776051	0.303954	-0.437950
C	3.436574	1.477197	0.483361
C	0.199203	0.025582	0.220754
C	1.708439	-0.257483	2.204148
C	5.131954	-0.292715	-0.086969
C	3.731110	0.765380	-1.895557
C	-0.017494	0.402105	-1.237943
C	2.554117	-1.792578	-0.716285
C	-1.453655	0.130314	-1.696406
C	-2.481367	0.869383	-0.885773
C	1.321911	-3.255784	0.938015
C	0.501987	-3.106297	-1.090433
C	-2.641770	2.245170	-1.026370
C	-3.271496	0.211110	0.049856
C	0.212538	-4.033442	0.795465
C	-3.556899	2.947149	-0.260008
C	-4.193244	0.896547	0.827082
C	-4.329068	2.264892	0.667420
H	3.909053	1.361911	1.468654
H	3.752893	2.434856	0.069304
H	-0.386422	0.697651	0.854169
H	-0.195519	-0.971442	0.422209
H	1.224006	-1.210415	2.398354
H	1.187215	0.498652	2.790818
H	2.735637	-0.320329	2.563678
H	5.411010	-1.097479	-0.762646
H	5.138657	-0.679453	0.932856
H	5.900460	0.479366	-0.155374
H	2.781376	1.248177	-2.127225
H	4.525232	1.493701	-2.068426
H	3.880181	-0.058448	-2.587711
H	0.223429	1.457357	-1.384121
H	0.657047	-0.155841	-1.893161
H	-1.651606	-0.943662	-1.643681
H	-1.546009	0.408248	-2.749524
H	2.014328	-3.130708	1.751404
H	0.418269	-2.797950	-2.121299
H	-2.042342	2.783829	-1.751154
H	-3.168131	-0.860073	0.176573
H	-0.237483	-4.680588	1.531225
H	-3.672305	4.015158	-0.383358
H	-4.801398	0.369124	1.548986

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	C25	1.729226
O2	C7	1.404375
O2	C9	1.399717
O3	C15	1.206220
N4	C7	1.494866
N4	C8	1.480718
N4	C15	1.347847
N5	C15	1.428966
N5	C18	1.373119
N5	C19	1.361787
N6	C22	1.364954
N6	C19	1.298359
C7	C11	1.529722
C7	C10	1.526271
C8	C9	1.529888
C8	C13	1.529559
C8	C12	1.522391
C9	H26	1.098785
C9	H27	1.090235
C10	C14	1.522013
C10	H28	1.093548
C10	H29	1.091076
C11	H32	1.090113
C11	H31	1.089769
C11	H30	1.086495
C12	H35	1.091508
C12	H34	1.090713
C12	H33	1.087224
C13	H37	1.091313
C13	H36	1.090302
C13	H38	1.086274
C14	C16	1.531867
C14	H40	1.093444
C14	H39	1.092231
C16	C17	1.503177
C16	H41	1.093338
C16	H42	1.093085
C17	C20	1.392224
C17	C21	1.390334
C18	C22	1.362271
C18	H43	1.075494
C19	H44	1.079246
C20	C23	1.384755
C20	H45	1.083872
C21	C24	1.386912
C21	H46	1.083593
C22	H47	1.078267
C23	C25	1.386305
C23	H48	1.081285
C24	C25	1.384308
C24	H49	1.081282

Total SCF energy

	Value	Units
Total Energy	-1513.49341263	Eh
Nuclear Repulsion	2438.01568309	Eh
Electronic Energy	-3951.50909571	Eh
One Electron Energy	-6912.72139733	Eh
Two Electron Energy	2961.21230161	Eh
Potential Energy	-3021.69239113	Eh
Kinetic Energy	1508.19897850	Eh
Virial Ratio	2.00351043
Dispersion correction	-0.030412644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.98717	-30.63112	1.35605
y	-3.84987	4.82309	0.97322
z	-4.97506	5.55832	0.58326
μ [Debye]			4.49419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49341263	Eh
Final Single Point Energy	-1513.52382527
Nuclear Repulsion	2438.01568309	Eh
Dispersion correction	-0.030412644	Eh

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