oxpoconazole_CONF14_gas

Title:	oxpoconazole_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435889
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF14_gas
Cl	-4.725994	-1.058711	0.307399
O	3.328878	1.638435	0.403406
O	0.291678	-0.799773	1.740059
N	1.870504	-0.066272	0.274401
N	0.417043	-1.832834	-0.270370
N	-0.314780	-3.786519	-0.983928
C	2.225365	1.121732	1.099938
C	2.990072	-0.413272	-0.637775
C	4.053448	0.541895	-0.072375
C	1.111170	2.161805	1.100526
C	2.632324	0.763692	2.532288
C	3.453899	-1.859212	-0.512486
C	2.736739	-0.059766	-2.102413
C	0.743525	2.720422	-0.269004
C	0.851614	-0.863238	0.674219
C	-0.660480	3.338940	-0.292117
C	-1.731036	2.293686	-0.144735
C	-0.038199	-1.635130	-1.552361
C	0.193855	-3.146460	0.022303
C	-2.063367	1.475118	-1.221380
C	-2.366043	2.058994	1.069471
C	-0.478251	-2.853188	-1.968777
C	-2.981196	0.446417	-1.093965
C	-3.287248	1.033464	1.218096
C	-3.586562	0.227619	0.133515
H	4.633981	0.054823	0.723028
H	4.751953	0.881929	-0.837337
H	1.418260	2.979706	1.759124
H	0.241161	1.707184	1.576252
H	3.308240	-0.091372	2.570028
H	1.771579	0.527427	3.149854
H	3.148136	1.619417	2.969063
H	2.787511	-2.560367	-1.011430
H	3.555459	-2.159663	0.531315
H	4.433801	-1.963532	-0.981813
H	2.016558	-0.726327	-2.568860
H	2.392852	0.968315	-2.214271
H	3.668352	-0.160168	-2.661786
H	1.477364	3.466740	-0.577634
H	0.776416	1.927734	-1.020786
H	-0.796919	3.874745	-1.234813
H	-0.751973	4.087199	0.499783
H	-0.069818	-0.660853	-2.005121
H	0.444843	-3.565867	0.983963
H	-1.596340	1.645291	-2.185392
H	-2.135739	2.683611	1.924214
H	-0.919138	-3.105936	-2.919788
H	-3.221449	-0.185327	-1.937808
H	-3.762474	0.858695	2.173202

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	1.727190
O2	C7	1.403524
O2	C9	1.397773
O3	C15	1.205641
N4	C15	1.353937
N4	C8	1.485229
N4	C7	1.489561
N5	C19	1.364215
N5	C18	1.374712
N5	C15	1.421695
N6	C22	1.366659
N6	C19	1.296490
C7	C11	1.531481
C7	C10	1.524199
C8	C12	1.523672
C8	C13	1.527844
C8	C9	1.537137
C9	H27	1.090275
C9	H26	1.098601
C10	C14	1.524083
C10	H28	1.094083
C10	H29	1.090830
C11	H31	1.085399
C11	H32	1.090458
C11	H30	1.090606
C12	H34	1.090920
C12	H35	1.091494
C12	H33	1.088410
C13	H36	1.086525
C13	H38	1.091275
C13	H37	1.089826
C14	H39	1.091221
C14	H40	1.092983
C14	C16	1.534382
C16	H42	1.093329
C16	H41	1.092876
C16	C17	1.503452
C17	C20	1.392717
C17	C21	1.390184
C18	H43	1.074806
C18	C22	1.360409
C19	H44	1.078743
C20	C23	1.384511
C20	H45	1.084616
C21	H46	1.083408
C21	C24	1.386514
C22	H47	1.078279
C23	H48	1.081154
C23	C25	1.386019
C24	H49	1.081023
C24	C25	1.383940

Total SCF energy

	Value	Units
Total Energy	-1513.49034712	Eh
Nuclear Repulsion	2549.39974807	Eh
Electronic Energy	-4062.89009519	Eh
One Electron Energy	-7136.03509703	Eh
Two Electron Energy	3073.14500184	Eh
Potential Energy	-3021.69334562	Eh
Kinetic Energy	1508.20299849	Eh
Virial Ratio	2.00350573
Dispersion correction	-0.032969213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.77774	-30.95272	1.82502
y	12.94676	-11.56789	1.37887
z	-3.70911	3.25980	-0.44931
μ [Debye]			5.92508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49034712	Eh
Final Single Point Energy	-1513.52331634
Nuclear Repulsion	2549.39974807	Eh
Dispersion correction	-0.032969213	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License