oxpoconazole_CONF262_water

Title:	oxpoconazole_CONF262_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211899
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_CONF262_water
Cl	-6.437258	3.788060	1.155539
O	2.126296	0.997436	0.793656
O	4.419322	-2.487295	-0.686408
N	2.930987	-0.832073	-0.243335
N	2.280522	-3.088715	-0.220354
N	0.638844	-4.463643	-0.731307
C	1.705777	-0.298416	0.436923
C	3.896929	0.264899	-0.500131
C	2.989448	1.459469	-0.219142
C	0.517863	-0.227351	-0.530819
C	1.362406	-1.017405	1.730877
C	5.053438	0.248295	0.497545
C	4.394216	0.297030	-1.936341
C	-0.655086	0.592676	-0.007892
C	3.303903	-2.104211	-0.395119
C	-1.805827	0.612564	-1.015601
C	-2.978608	1.398467	-0.505388
C	2.276276	-4.061437	0.749268
C	1.286041	-3.392934	-1.094209
C	-3.970331	0.786849	0.257460
C	-3.079551	2.767582	-0.738444
C	1.241642	-4.881618	0.426343
C	-5.035305	1.511045	0.772429
C	-4.136416	3.510465	-0.232889
C	-5.107871	2.871786	0.520985
H	3.540513	2.322845	0.151932
H	2.436589	1.767155	-1.115106
H	0.165324	-1.238790	-0.734465
H	0.845266	0.178096	-1.492753
H	0.809574	-1.938881	1.565312
H	0.729021	-0.372252	2.339324
H	2.258244	-1.240439	2.310529
H	5.683316	-0.630158	0.383094
H	4.692561	0.281285	1.526360
H	5.679441	1.126712	0.336092
H	4.891013	1.251639	-2.117527
H	5.113890	-0.490287	-2.147973
H	3.569498	0.215467	-2.645062
H	-1.020748	0.178302	0.935594
H	-0.343593	1.618714	0.199692
H	-2.115147	-0.412965	-1.232814
H	-1.454077	1.040548	-1.957682
H	2.973186	-4.062382	1.570227
H	1.115443	-2.824310	-1.994496
H	-3.917791	-0.277316	0.453791
H	-2.323033	3.269501	-1.329611
H	0.899431	-5.750487	0.964811
H	-5.797746	1.016433	1.358672
H	-4.198968	4.572310	-0.428618

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	1.734787
O2	C9	1.408640
O2	C7	1.408306
O3	C15	1.214810
N4	C7	1.499560
N4	C8	1.484027
N4	C15	1.334331
N5	C15	1.430769
N5	C18	1.373453
N5	C19	1.358368
N6	C22	1.370482
N6	C19	1.302682
C7	C10	1.533856
C7	C11	1.519594
C8	C12	1.527464
C8	C9	1.526261
C8	C13	1.520206
C9	H27	1.096848
C9	H26	1.089397
C10	C14	1.523715
C10	H29	1.094028
C10	H28	1.090305
C11	H32	1.090076
C11	H31	1.089774
C11	H30	1.087269
C12	H34	1.090771
C12	H35	1.090671
C12	H33	1.086980
C13	H36	1.091290
C13	H38	1.090458
C13	H37	1.087468
C14	C16	1.529731
C14	H39	1.093426
C14	H40	1.092187
C16	C17	1.501125
C16	H41	1.092964
C16	H42	1.092893
C17	C20	1.392669
C17	C21	1.392473
C18	C22	1.359207
C18	H43	1.076874
C19	H44	1.078403
C20	C23	1.387019
C20	H45	1.083399
C21	C24	1.387236
C21	H46	1.083384
C22	H47	1.077956
C23	C25	1.385679
C23	H48	1.081498
C24	C25	1.385627
C24	H49	1.081544

Solvation input


CPCM Dielectric	-0.03844264Eh
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	-1513.51174171	Eh
Nuclear Repulsion	2335.22505400	Eh
Electronic Energy	-3848.73679571	Eh
One Electron Energy	-6706.98207992	Eh
Two Electron Energy	2858.24528421	Eh
Potential Energy	-3021.67663412	Eh
Kinetic Energy	1508.16489241	Eh
Virial Ratio	2.00354527
Dispersion correction	-0.027540962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.61986	-30.67361	0.94625
y	-5.33219	7.05762	1.72543
z	-4.54646	4.52225	-0.02421
μ [Debye]			5.00230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51174171	Eh
Final Single Point Energy	-1513.53928267
CPCM Dielectric	-0.03844264	Eh
Nuclear Repulsion	2335.225054	Eh
Dispersion correction	-0.027540962	Eh

Report data

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