oxpoconazole_CONF143_gas

Title:	oxpoconazole_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212405
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_CONF143_gas
Cl	-6.029236	1.565609	-2.018761
O	2.840713	1.632295	-0.289591
O	2.071655	-1.319950	2.475774
N	2.337564	-0.452213	0.394351
N	1.648483	-2.679030	0.710540
N	1.593163	-4.869475	0.468884
C	2.577245	0.929204	0.896933
C	2.770444	-0.573893	-1.019721
C	3.522410	0.759159	-1.141722
C	1.339137	1.540850	1.547308
C	3.784195	1.015497	1.832120
C	3.719745	-1.736675	-1.279239
C	1.612036	-0.589786	-2.015421
C	0.072995	1.480979	0.706634
C	2.040744	-1.429751	1.274268
C	-1.119962	2.123537	1.416426
C	-2.371770	2.010945	0.594698
C	0.536130	-2.960475	-0.047034
C	2.225251	-3.876138	1.013482
C	-2.715829	2.992842	-0.328231
C	-3.188567	0.888568	0.691031
C	0.529644	-4.314946	-0.183840
C	-3.836176	2.865717	-1.134045
C	-4.312745	0.742632	-0.105774
C	-4.629216	1.735828	-1.018430
H	4.576030	0.640556	-0.852572
H	3.495177	1.158689	-2.155781
H	1.582295	2.584222	1.771735
H	1.171444	1.055971	2.510354
H	4.013609	2.066051	2.012010
H	4.669470	0.549207	1.397958
H	3.590188	0.536530	2.786666
H	4.216008	-1.581884	-2.239157
H	3.210415	-2.696368	-1.338358
H	4.495758	-1.800011	-0.515122
H	2.003389	-0.474165	-3.027412
H	1.067516	-1.529737	-1.994955
H	0.912886	0.225175	-1.832674
H	0.230635	1.979907	-0.252167
H	-0.179949	0.442230	0.476361
H	-0.901238	3.174651	1.623906
H	-1.268621	1.643256	2.387616
H	-0.157774	-2.200400	-0.360761
H	3.113697	-3.942854	1.622285
H	-2.099460	3.879272	-0.420905
H	-2.946692	0.111371	1.406732
H	-0.192241	-4.920871	-0.707619
H	-4.092322	3.639744	-1.844272
H	-4.939727	-0.133667	-0.015104

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	1.729073
O2	C7	1.404134
O2	C9	1.397571
O3	C15	1.206909
N4	C7	1.489412
N4	C8	1.483843
N4	C15	1.348309
N5	C15	1.425607
N5	C18	1.374940
N5	C19	1.362902
N6	C22	1.365512
N6	C19	1.297243
C7	C11	1.529297
C7	C10	1.526437
C8	C9	1.535371
C8	C13	1.527606
C8	C12	1.523346
C9	H26	1.098995
C9	H27	1.090267
C10	C14	1.520997
C10	H28	1.094586
C10	H29	1.091186
C11	H31	1.090704
C11	H30	1.090255
C11	H32	1.085452
C12	H33	1.091641
C12	H35	1.090909
C12	H34	1.088082
C13	H36	1.091170
C13	H38	1.089205
C13	H37	1.086475
C14	C16	1.529651
C14	H40	1.093621
C14	H39	1.092282
C16	C17	1.501645
C16	H42	1.093608
C16	H41	1.093494
C17	C21	1.391462
C17	C20	1.390790
C18	C22	1.361378
C18	H43	1.075937
C19	H44	1.079087
C20	C23	1.385884
C20	H45	1.083632
C21	C24	1.385630
C21	H46	1.083867
C22	H47	1.078243
C23	C25	1.385254
C23	H48	1.081273
C24	C25	1.385472
C24	H49	1.081308

Total SCF energy

	Value	Units
Total Energy	-1513.49408144	Eh
Nuclear Repulsion	2394.50310927	Eh
Electronic Energy	-3907.99719071	Eh
One Electron Energy	-6825.56047391	Eh
Two Electron Energy	2917.56328320	Eh
Potential Energy	-3021.69397493	Eh
Kinetic Energy	1508.19989348	Eh
Virial Ratio	2.00351027
Dispersion correction	-0.028622355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.21726	-31.12115	1.09611
y	2.21835	-0.94953	1.26882
z	2.79258	-3.51209	-0.71951
μ [Debye]			4.63770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49408144	Eh
Final Single Point Energy	-1513.5227038
Nuclear Repulsion	2394.50310927	Eh
Dispersion correction	-0.028622355	Eh

Report data

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