oxpoconazole_CONF77_water

Title:	oxpoconazole_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435652
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF77_water
Cl	-5.514772	0.083358	1.064498
O	3.205198	1.662975	0.481540
O	0.089697	-0.928756	1.287493
N	2.026447	-0.249571	0.316746
N	0.990140	-2.254479	-0.319284
N	0.570715	-3.540504	-2.056303
C	2.032052	1.077247	0.994834
C	3.329043	-0.503158	-0.355230
C	4.137536	0.625543	0.290509
C	0.844839	1.949349	0.597552
C	2.134372	0.945618	2.512344
C	3.955526	-1.847461	-0.014089
C	3.279022	-0.294126	-1.865789
C	0.598596	2.076120	-0.898693
C	1.003144	-1.086202	0.503748
C	-0.678977	2.858076	-1.214880
C	-1.908972	2.191774	-0.664703
C	1.026045	-3.547662	0.140200
C	0.693429	-2.311703	-1.643475
C	-2.614551	2.739653	0.401423
C	-2.345690	0.974110	-1.183621
C	0.787162	-4.321262	-0.951755
C	-3.723901	2.101911	0.939864
C	-3.450908	0.321254	-0.662443
C	-4.131698	0.893875	0.400942
H	4.581712	0.299498	1.238955
H	4.940904	0.981534	-0.353105
H	1.020180	2.940509	1.026485
H	-0.045815	1.563502	1.093054
H	2.980106	0.326970	2.813965
H	1.235278	0.513047	2.942023
H	2.269145	1.936325	2.946995
H	3.531131	-2.672250	-0.583047
H	3.873820	-2.077607	1.048702
H	5.017787	-1.807387	-0.260552
H	2.722036	-1.076467	-2.376263
H	2.842311	0.667900	-2.130824
H	4.294368	-0.319446	-2.262927
H	1.441339	2.573330	-1.382392
H	0.519454	1.087472	-1.359217
H	-0.766666	2.954403	-2.299607
H	-0.599522	3.872259	-0.816879
H	1.240954	-3.789076	1.167233
H	0.539008	-1.428824	-2.243081
H	-2.295757	3.682809	0.828046
H	-1.821703	0.524077	-2.018550
H	0.762060	-5.397603	-1.002498
H	-4.257346	2.544754	1.769877
H	-3.776766	-0.620312	-1.083031

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	1.734975
O2	C7	1.408126
O2	C9	1.407840
O3	C15	1.213850
N4	C15	1.334942
N4	C8	1.487486
N4	C7	1.490061
N5	C15	1.429133
N5	C18	1.372857
N5	C19	1.358232
N6	C19	1.302090
N6	C22	1.369839
C7	C11	1.526641
C7	C10	1.525736
C8	C12	1.521844
C8	C13	1.525774
C8	C9	1.531211
C9	H26	1.096881
C9	H27	1.089206
C10	H29	1.089800
C10	C14	1.521662
C10	H28	1.094133
C11	H32	1.090223
C11	H30	1.090397
C11	H31	1.086329
C12	H34	1.090490
C12	H33	1.088164
C12	H35	1.091214
C13	H36	1.087600
C13	H38	1.090544
C13	H37	1.089245
C14	H40	1.093513
C14	C16	1.530889
C14	H39	1.091512
C16	H42	1.092376
C16	H41	1.092520
C16	C17	1.503177
C17	C20	1.390913
C17	C21	1.393809
C18	H43	1.076691
C18	C22	1.359370
C19	H44	1.078355
C20	H45	1.083134
C20	C23	1.388269
C21	H46	1.083604
C21	C24	1.385408
C22	H47	1.077829
C23	H48	1.081478
C23	C25	1.384228
C24	C25	1.386419
C24	H49	1.081492

Solvation input


CPCM Dielectric	-0.03764994Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51072412	Eh
Nuclear Repulsion	2477.37465929	Eh
Electronic Energy	-3990.88538340	Eh
One Electron Energy	-6992.39972811	Eh
Two Electron Energy	3001.51434471	Eh
Potential Energy	-3021.69244599	Eh
Kinetic Energy	1508.18172187	Eh
Virial Ratio	2.00353340
Dispersion correction	-0.030844407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.99006	-32.75893	3.23114
y	6.95646	-5.67406	1.28240
z	-4.61073	4.72688	0.11615
μ [Debye]			8.84103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51072412	Eh
Final Single Point Energy	-1513.54156853
CPCM Dielectric	-0.03764994	Eh
Nuclear Repulsion	2477.37465929	Eh
Dispersion correction	-0.030844407	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License