oxpoconazole_CONF63_gas

Title:	oxpoconazole_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212247
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_CONF63_gas
Cl	-3.421593	2.973159	-3.377110
O	1.639869	1.247588	0.436358
O	2.395586	-2.806296	-1.104827
N	1.573310	-0.918337	-0.150494
N	1.787599	-2.916363	1.078763
N	2.366231	-4.196541	2.777742
C	1.359231	-0.002887	1.009650
C	1.602830	-0.141058	-1.412183
C	1.153612	1.221579	-0.879142
C	-0.104772	-0.051689	1.477795
C	2.336673	-0.189249	2.156778
C	3.016755	-0.021522	-1.983141
C	0.622066	-0.675382	-2.445774
C	-0.527183	1.133165	2.344990
C	1.948634	-2.212087	-0.155449
C	-2.037171	1.394461	2.265795
C	-2.453387	1.804451	0.879944
C	0.622449	-3.275250	1.711934
C	2.800027	-3.527217	1.753630
C	-2.103644	3.056965	0.381092
C	-3.126145	0.931427	0.031854
C	1.008837	-4.057625	2.757795
C	-2.401256	3.426019	-0.919894
C	-3.428968	1.279848	-1.276620
C	-3.059072	2.528174	-1.747048
H	1.596717	2.049625	-1.432611
H	0.061794	1.336277	-0.917436
H	-0.270854	-0.974635	2.032194
H	-0.745308	-0.112165	0.594395
H	2.092918	-1.046378	2.779561
H	2.299023	0.696328	2.791443
H	3.358984	-0.290900	1.793197
H	3.698161	0.407141	-1.247414
H	3.001546	0.642383	-2.849149
H	3.411050	-0.980440	-2.306127
H	-0.376338	-0.782166	-2.018871
H	0.550035	0.025634	-3.279175
H	0.935139	-1.636531	-2.846874
H	-0.248153	0.958031	3.386855
H	-0.001754	2.037603	2.033342
H	-2.301884	2.177601	2.980407
H	-2.588391	0.501180	2.571135
H	-0.347546	-2.997656	1.339436
H	3.830339	-3.425263	1.449768
H	-1.581932	3.761166	1.018524
H	-3.418675	-0.046657	0.395227
H	0.379205	-4.540678	3.487803
H	-2.123804	4.403394	-1.290097
H	-3.948706	0.585811	-1.922699

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	1.728159
O2	C7	1.403962
O2	C9	1.402734
O3	C15	1.205889
N4	C7	1.493256
N4	C8	1.482192
N4	C15	1.347101
N5	C15	1.430111
N5	C18	1.373783
N5	C19	1.361469
N6	C22	1.364630
N6	C19	1.298067
C7	C10	1.537806
C7	C11	1.518561
C8	C9	1.530591
C8	C12	1.529531
C8	C13	1.521746
C9	H27	1.098494
C9	H26	1.090106
C10	C14	1.527854
C10	H29	1.092858
C10	H28	1.089390
C11	H31	1.090167
C11	H32	1.089791
C11	H30	1.087173
C12	H34	1.091316
C12	H33	1.090578
C12	H35	1.085961
C13	H37	1.091407
C13	H36	1.091082
C13	H38	1.087522
C14	C16	1.534474
C14	H39	1.092709
C14	H40	1.091425
C16	C17	1.503965
C16	H42	1.093173
C16	H41	1.092727
C17	C20	1.392826
C17	C21	1.390694
C18	C22	1.362069
C18	H43	1.075502
C19	H44	1.079013
C20	C23	1.384680
C20	H45	1.083698
C21	C24	1.387517
C21	H46	1.083634
C22	H47	1.078280
C23	C25	1.386734
C23	H48	1.081338
C24	C25	1.384357
C24	H49	1.081311

Total SCF energy

	Value	Units
Total Energy	-1513.49160302	Eh
Nuclear Repulsion	2471.97457219	Eh
Electronic Energy	-3985.46617520	Eh
One Electron Energy	-6980.38424961	Eh
Two Electron Energy	2994.91807441	Eh
Potential Energy	-3021.69148124	Eh
Kinetic Energy	1508.19987823	Eh
Virial Ratio	2.00350864
Dispersion correction	-0.031090900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.64171	-12.50344	-0.86173
y	-1.61052	3.11168	1.50116
z	12.46491	-12.24846	0.21645
μ [Debye]			4.43390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49160302	Eh
Final Single Point Energy	-1513.52269392
Nuclear Repulsion	2471.97457219	Eh
Dispersion correction	-0.031090900	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License