oxpoconazole_CONF108_gas

Title:	oxpoconazole_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212424
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_CONF108_gas
Cl	-5.658853	3.020098	1.535635
O	1.457998	1.230043	0.605481
O	3.192583	-2.036146	-1.777436
N	2.421312	-0.663375	-0.138132
N	1.746488	-2.910912	-0.264089
N	1.164054	-4.573038	1.063313
C	1.300493	-0.163933	0.716816
C	3.335213	0.445080	-0.494111
C	2.829332	1.497434	0.492140
C	-0.096455	-0.532522	0.219702
C	1.452224	-0.561808	2.187598
C	4.791862	0.093864	-0.226212
C	3.146070	0.945795	-1.927180
C	-0.435677	-0.225546	-1.237202
C	2.511071	-1.835558	-0.803042
C	-0.812866	1.227554	-1.554971
C	-2.018314	1.699586	-0.792206
C	0.894624	-3.709505	-0.988221
C	1.887224	-3.501877	0.957837
C	-1.890286	2.465010	0.362668
C	-3.300809	1.351250	-1.206689
C	0.527886	-4.706605	-0.138820
C	-3.002087	2.874329	1.083473
C	-4.423143	1.750340	-0.500023
C	-4.265192	2.513050	0.646259
H	3.343000	1.417771	1.460242
H	2.961053	2.514562	0.122728
H	-0.804668	-0.021830	0.878468
H	-0.258570	-1.593676	0.406882
H	0.831714	0.096993	2.795059
H	2.482174	-0.473813	2.533824
H	1.120423	-1.580083	2.372677
H	5.166335	-0.647899	-0.928111
H	4.924776	-0.288897	0.786561
H	5.410510	0.987069	-0.329711
H	2.113444	1.239978	-2.115295
H	3.773678	1.824289	-2.086240
H	3.429652	0.197031	-2.660702
H	0.382290	-0.525093	-1.898789
H	-1.280429	-0.861815	-1.514068
H	-1.014874	1.296227	-2.627114
H	0.028538	1.889630	-1.356054
H	0.629684	-3.487434	-2.007253
H	2.565765	-3.121109	1.704475
H	-0.902815	2.742720	0.710108
H	-3.430737	0.759785	-2.105721
H	-0.155996	-5.518014	-0.328748
H	-2.886104	3.471256	1.977624
H	-5.412442	1.475276	-0.838834

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	1.729271
O2	C7	1.407257
O2	C9	1.401749
O3	C15	1.205876
N4	C7	1.495531
N4	C8	1.480070
N4	C15	1.350620
N5	C15	1.425287
N5	C18	1.373969
N5	C19	1.364606
N6	C22	1.366629
N6	C19	1.296721
C7	C11	1.531185
C7	C10	1.527889
C8	C13	1.529764
C8	C9	1.528416
C8	C12	1.522153
C9	H26	1.098828
C9	H27	1.090122
C10	C14	1.527048
C10	H28	1.093775
C10	H29	1.089663
C11	H31	1.090143
C11	H30	1.089982
C11	H32	1.086844
C12	H35	1.091445
C12	H34	1.090817
C12	H33	1.087706
C13	H37	1.091304
C13	H36	1.090068
C13	H38	1.085873
C14	C16	1.534519
C14	H39	1.093844
C14	H40	1.093206
C16	C17	1.502574
C16	H41	1.093167
C16	H42	1.088978
C17	C21	1.392095
C17	C20	1.391402
C18	C22	1.360216
C18	H43	1.076074
C19	H44	1.078365
C20	C23	1.386796
C20	H45	1.083022
C21	C24	1.385021
C21	H46	1.083961
C22	H47	1.078031
C23	C25	1.384598
C23	H48	1.081332
C24	C25	1.385871
C24	H49	1.081280

Total SCF energy

	Value	Units
Total Energy	-1513.49147509	Eh
Nuclear Repulsion	2440.46599799	Eh
Electronic Energy	-3953.95747309	Eh
One Electron Energy	-6917.51239050	Eh
Two Electron Energy	2963.55491742	Eh
Potential Energy	-3021.68621019	Eh
Kinetic Energy	1508.19473509	Eh
Virial Ratio	2.00351197
Dispersion correction	-0.030884898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.23616	-28.45379	0.78238
y	-2.50990	3.67180	1.16190
z	-6.89300	6.69710	-0.19591
μ [Debye]			3.59510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49147509	Eh
Final Single Point Energy	-1513.52235999
Nuclear Repulsion	2440.46599799	Eh
Dispersion correction	-0.030884898	Eh

Report data

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