oxpoconazole_CONF175_gas

Title:	oxpoconazole_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212380
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_CONF175_gas
Cl	-4.968719	1.051751	-2.387664
O	2.475720	1.554276	0.502427
O	1.870600	-2.206522	-1.733312
N	2.343668	-0.571965	-0.231622
N	0.886531	-2.347551	0.306100
N	-0.999844	-3.146137	1.118104
C	2.005318	0.304126	0.933961
C	3.246405	0.144942	-1.161993
C	3.617746	1.334710	-0.277035
C	0.503175	0.435000	1.182110
C	2.761035	-0.117056	2.195482
C	4.480013	-0.665927	-1.531017
C	2.507213	0.644977	-2.404603
C	0.103769	1.661480	1.996803
C	1.745075	-1.708218	-0.642877
C	-1.371873	1.596901	2.409406
C	-2.303828	1.460845	1.237486
C	1.201802	-2.951509	1.497639
C	-0.450095	-2.520368	0.120938
C	-2.836897	0.226438	0.878350
C	-2.616670	2.564465	0.449111
C	0.021193	-3.433800	1.977766
C	-3.655048	0.091353	-0.233402
C	-3.433080	2.449039	-0.664044
C	-3.948135	1.206905	-0.999895
H	4.501303	1.115739	0.338437
H	3.826638	2.234454	-0.856154
H	0.147133	-0.452201	1.707793
H	-0.013849	0.467233	0.220137
H	3.806674	-0.344452	1.988578
H	2.312674	-0.991084	2.659801
H	2.733233	0.691719	2.925017
H	4.242542	-1.493766	-2.193982
H	4.968957	-1.063688	-0.640729
H	5.197235	-0.023717	-2.045341
H	3.181705	1.256550	-3.006182
H	2.156468	-0.172045	-3.028544
H	1.653324	1.264883	-2.128719
H	0.706706	1.740607	2.904998
H	0.287162	2.570751	1.422228
H	-1.619003	2.497648	2.976870
H	-1.518484	0.755002	3.091130
H	2.212408	-3.029097	1.857605
H	-0.959763	-2.138353	-0.750256
H	-2.605824	-0.655934	1.464060
H	-2.217914	3.538580	0.708006
H	-0.143745	-3.986856	2.888533
H	-4.062995	-0.875196	-0.495937
H	-3.670180	3.316894	-1.263944

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	1.729615
O2	C7	1.403700
O2	C9	1.399998
O3	C15	1.205451
N4	C7	1.496863
N4	C8	1.481378
N4	C15	1.348523
N5	C15	1.430525
N5	C18	1.372562
N5	C19	1.360412
N6	C22	1.365388
N6	C19	1.299289
C7	C11	1.529685
C7	C10	1.528116
C8	C13	1.529876
C8	C9	1.528592
C8	C12	1.521669
C9	H26	1.098830
C9	H27	1.090208
C10	C14	1.525616
C10	H29	1.092586
C10	H28	1.090979
C11	H30	1.089899
C11	H32	1.089546
C11	H31	1.086529
C12	H35	1.091499
C12	H34	1.090822
C12	H33	1.086845
C13	H36	1.091265
C13	H38	1.090652
C13	H37	1.086209
C14	C16	1.533601
C14	H39	1.092983
C14	H40	1.091120
C16	C17	1.503479
C16	H42	1.093177
C16	H41	1.092902
C17	C21	1.391899
C17	C20	1.391726
C18	C22	1.362705
C18	H43	1.075602
C19	H44	1.079202
C20	C23	1.386943
C20	H45	1.083989
C21	C24	1.385266
C21	H46	1.083943
C22	H47	1.078226
C23	C25	1.384871
C23	H48	1.081463
C24	C25	1.385992
C24	H49	1.081327

Total SCF energy

	Value	Units
Total Energy	-1513.49220547	Eh
Nuclear Repulsion	2474.32937649	Eh
Electronic Energy	-3987.82158196	Eh
One Electron Energy	-6985.62528683	Eh
Two Electron Energy	2997.80370487	Eh
Potential Energy	-3021.68938878	Eh
Kinetic Energy	1508.19718331	Eh
Virial Ratio	2.00351083
Dispersion correction	-0.030498228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.13929	-30.19986	1.93942
y	5.50503	-4.32070	1.18433
z	12.87134	-11.86717	1.00417
μ [Debye]			6.31491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49220547	Eh
Final Single Point Energy	-1513.5227037
Nuclear Repulsion	2474.32937649	Eh
Dispersion correction	-0.030498228	Eh

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