oxpoconazole_CONF126_gas

Title:	oxpoconazole_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435893
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_CONF126_gas
Cl	-5.216734	4.665568	0.972457
O	1.654065	1.330938	0.236370
O	1.068493	-2.538220	1.513204
N	1.953049	-0.900268	0.212356
N	2.430965	-3.170030	-0.183955
N	3.633888	-4.977419	-0.567213
C	1.166852	0.179511	0.875285
C	3.079377	-0.320545	-0.560633
C	3.010055	1.114920	-0.020581
C	-0.330482	0.079189	0.601378
C	1.435824	0.265571	2.378625
C	4.436809	-0.934340	-0.243432
C	2.833580	-0.293846	-2.068353
C	-0.720663	-0.019745	-0.865246
C	1.759625	-2.179891	0.591226
C	-2.234464	-0.154835	-1.058776
C	-3.003756	1.035312	-0.557069
C	2.264766	-3.475394	-1.513498
C	3.245271	-4.131131	0.336015
C	-2.985531	2.236602	-1.260805
C	-3.724864	0.986419	0.630480
C	3.019198	-4.589105	-1.722851
C	-3.660390	3.354383	-0.800279
C	-4.407003	2.095056	1.109235
C	-4.369415	3.276155	0.388357
H	3.625423	1.222030	0.883419
H	3.354764	1.848780	-0.749575
H	-0.791282	0.966051	1.045327
H	-0.728706	-0.775568	1.150844
H	0.993752	-0.567462	2.915941
H	1.001500	1.190770	2.757817
H	2.502979	0.278869	2.603704
H	5.220311	-0.269733	-0.612319
H	4.591389	-1.900000	-0.720361
H	4.583353	-1.048543	0.831449
H	1.861692	0.137202	-2.305740
H	3.597538	0.319882	-2.548146
H	2.898505	-1.281829	-2.516044
H	-0.362002	0.857653	-1.408670
H	-0.242619	-0.889588	-1.323992
H	-2.583932	-1.059239	-0.553854
H	-2.441446	-0.300270	-2.122201
H	1.597226	-2.926479	-2.153386
H	3.524036	-4.138817	1.378260
H	-2.435104	2.303433	-2.192025
H	-3.758443	0.064004	1.197796
H	3.140428	-5.140166	-2.641614
H	-3.639163	4.278649	-1.361004
H	-4.963752	2.038876	2.034442

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	1.729043
O2	C9	1.396924
O2	C7	1.404056
O3	C15	1.206692
N4	C8	1.483983
N4	C15	1.348477
N4	C7	1.491142
N5	C19	1.362783
N5	C15	1.425475
N5	C18	1.374247
N6	C19	1.297323
N6	C22	1.365332
C7	C11	1.529635
C7	C10	1.525483
C8	C12	1.523149
C8	C9	1.535259
C8	C13	1.527858
C9	H26	1.098802
C9	H27	1.090324
C10	H28	1.093596
C10	H29	1.091377
C10	C14	1.520860
C11	H32	1.090714
C11	H30	1.085394
C11	H31	1.090145
C12	H33	1.091630
C12	H35	1.090819
C12	H34	1.088051
C13	H36	1.089367
C13	H37	1.091098
C13	H38	1.086625
C14	H39	1.092600
C14	H40	1.093435
C14	C16	1.532089
C16	H42	1.093099
C16	H41	1.093170
C16	C17	1.503320
C17	C20	1.392363
C17	C21	1.390201
C18	C22	1.361377
C18	H43	1.075348
C19	H44	1.078909
C20	H45	1.083793
C20	C23	1.384541
C21	C24	1.386938
C21	H46	1.083432
C22	H47	1.078188
C23	C25	1.386251
C23	H48	1.081263
C24	C25	1.384223
C24	H49	1.081265

Total SCF energy

	Value	Units
Total Energy	-1513.49314325	Eh
Nuclear Repulsion	2384.64196143	Eh
Electronic Energy	-3898.13510468	Eh
One Electron Energy	-6805.92578340	Eh
Two Electron Energy	2907.79067872	Eh
Potential Energy	-3021.69609885	Eh
Kinetic Energy	1508.20295560	Eh
Virial Ratio	2.00350761
Dispersion correction	-0.028985301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.27967	-25.55288	0.72679
y	-10.63788	11.62510	0.98723
z	-7.48873	6.72486	-0.76387
μ [Debye]			3.67141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49314325	Eh
Final Single Point Energy	-1513.52212855
Nuclear Repulsion	2384.64196143	Eh
Dispersion correction	-0.028985301	Eh

Report data

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