oxpoconazole_CONF188_gas

Title:	oxpoconazole_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212368
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_CONF188_gas
Cl	-4.542429	2.000128	-3.057505
O	2.209540	1.499381	0.325663
O	1.458176	-2.506837	-1.333133
N	2.164179	-0.718915	-0.113335
N	1.227780	-2.610343	0.920180
N	1.421485	-3.745518	2.802087
C	1.821579	0.293945	0.938042
C	2.798273	-0.051384	-1.271294
C	3.250664	1.224151	-0.569810
C	0.314298	0.364323	1.182711
C	2.619007	0.120235	2.229733
C	3.984910	-0.836802	-1.809258
C	1.804832	0.292338	-2.383501
C	-0.130256	1.564733	2.009904
C	1.610838	-1.942591	-0.279164
C	-1.649710	1.590897	2.206899
C	-2.405445	1.694179	0.911500
C	0.037620	-3.274076	1.101783
C	2.028659	-2.959241	1.969550
C	-2.412586	2.884952	0.189871
C	-3.079130	0.602739	0.375000
C	0.172764	-3.939733	2.279455
C	-3.065476	2.988382	-1.026687
C	-3.738453	0.685700	-0.842407
C	-3.726020	1.882108	-1.538543
H	4.210250	1.075360	-0.053688
H	3.358560	2.065897	-1.254437
H	-0.014397	-0.547940	1.685427
H	-0.185239	0.388835	0.210328
H	3.661601	-0.126200	2.026879
H	2.205143	-0.651438	2.874381
H	2.602898	1.056334	2.786713
H	4.664777	-1.122683	-1.005476
H	4.542586	-0.218046	-2.514408
H	3.674621	-1.736013	-2.336127
H	0.976383	0.892726	-2.006457
H	2.311654	0.874976	-3.154957
H	1.399513	-0.599782	-2.852205
H	0.339917	1.544229	2.996216
H	0.190689	2.490838	1.529089
H	-1.906042	2.436398	2.850395
H	-1.962424	0.692314	2.745335
H	-0.770096	-3.202208	0.394455
H	3.053638	-2.632171	2.040709
H	-1.898640	3.753904	0.584103
H	-3.091143	-0.336230	0.915889
H	-0.558948	-4.553719	2.779356
H	-3.063810	3.921573	-1.572855
H	-4.257096	-0.173366	-1.245080

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	1.728496
O2	C7	1.406626
O2	C9	1.400558
O3	C15	1.205209
N4	C7	1.499551
N4	C8	1.479372
N4	C15	1.353170
N5	C15	1.425150
N5	C18	1.374773
N5	C19	1.365399
N6	C22	1.367541
N6	C19	1.296152
C7	C10	1.528631
C7	C11	1.527918
C8	C13	1.530384
C8	C9	1.524378
C8	C12	1.521313
C9	H26	1.099694
C9	H27	1.090363
C10	C14	1.524093
C10	H29	1.093465
C10	H28	1.092240
C11	H30	1.090359
C11	H32	1.089389
C11	H31	1.087352
C12	H34	1.091374
C12	H33	1.090877
C12	H35	1.087405
C13	H37	1.091549
C13	H36	1.090392
C13	H38	1.086207
C14	C16	1.532394
C14	H39	1.092838
C14	H40	1.091723
C16	C17	1.503283
C16	H42	1.093231
C16	H41	1.093007
C17	C20	1.392386
C17	C21	1.390297
C18	C22	1.359513
C18	H43	1.076050
C19	H44	1.078249
C20	C23	1.384549
C20	H45	1.083807
C21	C24	1.386964
C21	H46	1.083683
C22	H47	1.078092
C23	C25	1.386419
C23	H48	1.081271
C24	C25	1.384251
C24	H49	1.081263

Total SCF energy

	Value	Units
Total Energy	-1513.49231651	Eh
Nuclear Repulsion	2441.93569606	Eh
Electronic Energy	-3955.42801257	Eh
One Electron Energy	-6920.63408972	Eh
Two Electron Energy	2965.20607715	Eh
Potential Energy	-3021.68834109	Eh
Kinetic Energy	1508.19602457	Eh
Virial Ratio	2.00351167
Dispersion correction	-0.029026457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.18818	-24.47527	0.71291
y	2.26980	-0.91552	1.35428
z	11.85485	-11.59120	0.26365
μ [Debye]			3.94742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49231651	Eh
Final Single Point Energy	-1513.52134297
Nuclear Repulsion	2441.93569606	Eh
Dispersion correction	-0.029026457	Eh

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