oxpoconazole_CONF200_gas

Title:	oxpoconazole_CONF200_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212354
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_CONF200_gas
Cl	-5.173511	1.605660	-2.189910
O	1.114096	1.317581	-0.411167
O	2.229774	-1.513468	2.376763
N	1.710476	-0.733621	0.310004
N	2.454079	-2.944977	0.628267
N	2.381068	-5.135010	0.387691
C	1.428338	0.653545	0.787300
C	1.323104	-0.879945	-1.112240
C	0.481166	0.392652	-1.248735
C	0.230927	0.662135	1.749408
C	2.665320	1.318387	1.366319
C	2.521215	-0.791540	-2.056626
C	0.468012	-2.101404	-1.421979
C	-0.125448	2.013242	2.366642
C	2.126751	-1.668523	1.184449
C	-0.585521	3.120025	1.414200
C	-1.730178	2.735916	0.516214
C	3.557944	-3.293618	-0.110778
C	1.801898	-4.103362	0.921854
C	-1.661302	2.939435	-0.858040
C	-2.899537	2.180932	1.031589
C	3.484622	-4.646988	-0.248471
C	-2.712406	2.600076	-1.696468
C	-3.959219	1.830784	0.210630
C	-3.858307	2.041435	-1.155497
H	0.479576	0.780828	-2.267806
H	-0.562347	0.214308	-0.956281
H	0.443081	-0.022772	2.568575
H	-0.643896	0.255488	1.233504
H	3.520150	1.173209	0.706165
H	2.909275	0.921794	2.348386
H	2.499234	2.391157	1.462680
H	2.170635	-0.725129	-3.087820
H	3.155754	-1.671639	-1.996639
H	3.124818	0.092356	-1.850934
H	1.045761	-3.018745	-1.511011
H	-0.309555	-2.246502	-0.671470
H	-0.029619	-1.945363	-2.381158
H	-0.915300	1.825121	3.098975
H	0.714733	2.388882	2.955787
H	0.247776	3.465200	0.801853
H	-0.885031	3.979969	2.021621
H	4.299681	-2.576849	-0.415578
H	0.900914	-4.116141	1.515548
H	-0.764378	3.370061	-1.286076
H	-2.996625	2.017514	2.098409
H	4.175480	-5.294944	-0.763646
H	-2.640072	2.769268	-2.762372
H	-4.858952	1.401534	0.630341

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	1.729067
O2	C7	1.405708
O2	C9	1.399148
O3	C15	1.206759
N4	C7	1.493868
N4	C8	1.481299
N4	C15	1.346098
N5	C15	1.430321
N5	C18	1.373410
N5	C19	1.361392
N6	C22	1.364074
N6	C19	1.298101
C7	C10	1.536072
C7	C11	1.519014
C8	C9	1.531990
C8	C12	1.528120
C8	C13	1.522853
C9	H27	1.098297
C9	H26	1.090499
C10	C14	1.527570
C10	H29	1.093999
C10	H28	1.088642
C11	H32	1.089819
C11	H30	1.089777
C11	H31	1.086856
C12	H33	1.091182
C12	H35	1.089916
C12	H34	1.086652
C13	H38	1.091792
C13	H37	1.090380
C13	H36	1.087766
C14	C16	1.530941
C14	H39	1.093420
C14	H40	1.092749
C16	C17	1.504712
C16	H42	1.094610
C16	H41	1.090183
C17	C21	1.393205
C17	C20	1.390949
C18	C22	1.362331
C18	H43	1.075562
C19	H44	1.079077
C20	C23	1.386703
C20	H45	1.083110
C21	C24	1.385461
C21	H46	1.083622
C22	H47	1.078210
C23	C25	1.384853
C23	H48	1.081670
C24	C25	1.385951
C24	H49	1.081634

Total SCF energy

	Value	Units
Total Energy	-1513.49078938	Eh
Nuclear Repulsion	2453.28325224	Eh
Electronic Energy	-3966.77404162	Eh
One Electron Energy	-6943.19452071	Eh
Two Electron Energy	2976.42047909	Eh
Potential Energy	-3021.68593578	Eh
Kinetic Energy	1508.19514640	Eh
Virial Ratio	2.00351125
Dispersion correction	-0.031035153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.72750	-20.50292	0.22458
y	3.12659	-1.72295	1.40364
z	4.75104	-5.37048	-0.61944
μ [Debye]			3.94130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49078938	Eh
Final Single Point Energy	-1513.52182453
Nuclear Repulsion	2453.28325224	Eh
Dispersion correction	-0.031035153	Eh

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