oxpoconazole_CONF320_gas

Title:	oxpoconazole_CONF320_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212297
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_CONF320_gas
Cl	-5.871204	2.677162	-2.248381
O	2.844811	1.405912	0.891244
O	1.875571	-2.129790	-1.552092
N	2.623248	-0.651700	0.002586
N	1.388981	-2.553864	0.623890
N	1.203497	-3.992090	2.285382
C	2.441782	0.114995	1.272904
C	3.369475	0.160923	-0.985414
C	3.865416	1.270339	-0.058470
C	0.998020	0.216735	1.760569
C	3.351514	-0.381279	2.398845
C	4.532641	-0.603284	-1.601366
C	2.466252	0.760989	-2.064681
C	-0.012966	0.701461	0.731952
C	1.977408	-1.763177	-0.408023
C	-1.421722	0.700292	1.308523
C	-2.505204	1.208154	0.391322
C	0.076054	-2.957875	0.646258
C	2.021393	-3.234106	1.622313
C	-3.763507	1.496197	0.917319
C	-2.318927	1.390345	-0.974079
C	-0.016481	-3.820102	1.695051
C	-4.800634	1.944627	0.119472
C	-3.347038	1.839944	-1.791200
C	-4.584871	2.114562	-1.239706
H	4.826198	1.004845	0.404567
H	3.992568	2.221178	-0.576870
H	1.014643	0.912862	2.604981
H	0.680905	-0.740070	2.178168
H	4.354664	-0.618279	2.043399
H	2.951277	-1.263598	2.891118
H	3.435477	0.401006	3.153588
H	4.196159	-1.371990	-2.292943
H	5.145368	-1.074005	-0.831108
H	5.169526	0.086413	-2.158063
H	1.670004	1.362301	-1.624669
H	3.058573	1.416419	-2.705854
H	2.019153	-0.002738	-2.694152
H	0.250670	1.707076	0.396976
H	0.014773	0.063385	-0.155735
H	-1.434117	1.297364	2.225865
H	-1.674309	-0.319196	1.621671
H	-0.648111	-2.595044	-0.062752
H	3.085438	-3.160857	1.781298
H	-3.938304	1.368364	1.979237
H	-1.358923	1.184823	-1.428911
H	-0.894732	-4.332411	2.053313
H	-5.768363	2.163642	0.549098
H	-3.181042	1.975448	-2.851017

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	1.728756
O2	C7	1.405192
O2	C9	1.400704
O3	C15	1.205682
N4	C7	1.494811
N4	C8	1.480998
N4	C15	1.349478
N5	C15	1.426982
N5	C18	1.373864
N5	C19	1.363643
N6	C22	1.366169
N6	C19	1.297364
C7	C11	1.530243
C7	C10	1.527291
C8	C13	1.529937
C8	C9	1.528393
C8	C12	1.521961
C9	H26	1.099087
C9	H27	1.090413
C10	C14	1.521547
C10	H28	1.094487
C10	H29	1.091067
C11	H30	1.090331
C11	H32	1.090255
C11	H31	1.086742
C12	H35	1.091428
C12	H34	1.091013
C12	H33	1.087386
C13	H37	1.091575
C13	H36	1.090503
C13	H38	1.086007
C14	C16	1.522179
C14	H40	1.093572
C14	H39	1.092234
C16	C17	1.507685
C16	H42	1.096001
C16	H41	1.094607
C17	C20	1.393904
C17	C21	1.390040
C18	C22	1.360869
C18	H43	1.076456
C19	H44	1.078348
C20	C23	1.383214
C20	H45	1.083774
C21	C24	1.388106
C21	H46	1.081998
C22	H47	1.078025
C23	C25	1.386649
C23	H48	1.081224
C24	C25	1.382675
C24	H49	1.081262

Total SCF energy

	Value	Units
Total Energy	-1513.49252608	Eh
Nuclear Repulsion	2408.97184668	Eh
Electronic Energy	-3922.46437275	Eh
One Electron Energy	-6854.40344755	Eh
Two Electron Energy	2931.93907480	Eh
Potential Energy	-3021.68285911	Eh
Kinetic Energy	1508.19033304	Eh
Virial Ratio	2.00351560
Dispersion correction	-0.029503990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.53846	-32.28410	1.25435
y	-1.95220	3.04918	1.09698
z	9.00634	-8.61744	0.38890
μ [Debye]			4.34938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49252608	Eh
Final Single Point Energy	-1513.52203007
Nuclear Repulsion	2408.97184668	Eh
Dispersion correction	-0.029503990	Eh

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