oxpoconazole_CONF179_gas

Title:	oxpoconazole_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212377
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_CONF179_gas
Cl	-4.441452	2.230091	-2.925476
O	2.228820	1.459341	0.603585
O	1.549216	-2.283606	-1.608603
N	2.187117	-0.679003	-0.126963
N	1.134367	-2.656008	0.589238
N	1.134945	-4.018771	2.323741
C	1.817810	0.187390	1.039579
C	2.893500	0.122721	-1.150806
C	3.311232	1.294835	-0.269363
C	0.305697	0.239759	1.256014
C	2.579944	-0.166574	2.316427
C	4.105707	-0.601861	-1.716554
C	1.966227	0.616970	-2.263469
C	-0.155312	1.356483	2.185629
C	1.628078	-1.857540	-0.483940
C	-1.678658	1.361882	2.353196
C	-2.405615	1.579283	1.055194
C	-0.095695	-3.268720	0.605907
C	1.838300	-3.172275	1.638208
C	-3.063836	0.538973	0.408934
C	-2.396815	2.828384	0.440155
C	-0.079223	-4.078730	1.698045
C	-3.692535	0.727984	-0.812853
C	-3.018750	3.037498	-0.779132
C	-3.664175	1.980311	-1.401890
H	4.245463	1.077206	0.268517
H	3.451199	2.216651	-0.834514
H	-0.035160	-0.714339	1.662999
H	-0.174301	0.360603	0.280937
H	2.559447	0.687328	2.992744
H	3.624439	-0.401517	2.109858
H	2.139544	-1.009893	2.842219
H	3.822506	-1.421347	-2.372805
H	4.734935	-0.997781	-0.918310
H	4.707585	0.096097	-2.301149
H	1.117807	1.169361	-1.858425
H	2.517214	1.291733	-2.921091
H	1.587861	-0.201589	-2.868705
H	0.296467	1.242896	3.174336
H	0.171926	2.324170	1.801039
H	-1.951852	2.145877	3.064078
H	-1.999757	0.417888	2.801205
H	-0.845291	-3.064232	-0.138594
H	2.869954	-2.915038	1.817748
H	-3.086755	-0.443814	0.864943
H	-1.894151	3.659442	0.921024
H	-0.873656	-4.707514	2.066620
H	-4.199677	-0.092419	-1.301620
H	-3.004733	4.014539	-1.242122

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	1.728544
O2	C7	1.406015
O2	C9	1.400256
O3	C15	1.205246
N4	C7	1.499281
N4	C8	1.479862
N4	C15	1.352371
N5	C15	1.425838
N5	C18	1.374317
N5	C19	1.364695
N6	C22	1.367221
N6	C19	1.296618
C7	C11	1.528555
C7	C10	1.528422
C8	C13	1.530404
C8	C9	1.524891
C8	C12	1.521360
C9	H26	1.099757
C9	H27	1.090289
C10	C14	1.524397
C10	H29	1.093516
C10	H28	1.091844
C11	H31	1.090339
C11	H30	1.089483
C11	H32	1.087013
C12	H35	1.091400
C12	H34	1.090813
C12	H33	1.087394
C13	H37	1.091494
C13	H36	1.090419
C13	H38	1.086053
C14	C16	1.532544
C14	H39	1.092954
C14	H40	1.091518
C16	C17	1.503509
C16	H42	1.093134
C16	H41	1.092994
C17	C21	1.392338
C17	C20	1.390378
C18	C22	1.359836
C18	H43	1.076100
C19	H44	1.078293
C20	C23	1.386994
C20	H45	1.083670
C21	C24	1.384627
C21	H46	1.083773
C22	H47	1.078119
C23	C25	1.384230
C23	H48	1.081271
C24	C25	1.386378
C24	H49	1.081279

Total SCF energy

	Value	Units
Total Energy	-1513.49254962	Eh
Nuclear Repulsion	2447.00672331	Eh
Electronic Energy	-3960.49927292	Eh
One Electron Energy	-6930.77689762	Eh
Two Electron Energy	2970.27762470	Eh
Potential Energy	-3021.69043288	Eh
Kinetic Energy	1508.19788327	Eh
Virial Ratio	2.00351059
Dispersion correction	-0.029163943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.32139	-24.54480	0.77659
y	1.37252	-0.02845	1.34407
z	13.06598	-12.59532	0.47066
μ [Debye]			4.12300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49254962	Eh
Final Single Point Energy	-1513.52171356
Nuclear Repulsion	2447.00672331	Eh
Dispersion correction	-0.029163943	Eh

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