oxpoconazole_CONF167_gas

Title:	oxpoconazole_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212386
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_CONF167_gas
Cl	-5.756058	2.867315	1.413457
O	1.452876	1.216749	0.741520
O	3.360228	-1.930058	-1.677204
N	2.468825	-0.634726	-0.038566
N	1.803418	-2.876574	-0.330621
N	0.455554	-4.605778	-0.561521
C	1.307870	-0.182335	0.787805
C	3.385826	0.496546	-0.304600
C	2.823928	1.503102	0.698881
C	-0.064811	-0.539990	0.220401
C	1.406523	-0.640130	2.244893
C	4.833700	0.152711	0.016264
C	3.252791	1.053427	-1.723240
C	-0.345335	-0.174709	-1.235905
C	2.609684	-1.776776	-0.745373
C	-0.733893	1.285316	-1.506123
C	-1.982622	1.704466	-0.783351
C	1.816714	-3.545379	0.870476
C	0.986277	-3.585215	-1.160766
C	-3.237378	1.369320	-1.284407
C	-1.924633	2.406807	0.416540
C	0.975958	-4.602554	0.700971
C	-4.400014	1.720403	-0.618655
C	-3.077656	2.766890	1.097770
C	-4.311704	2.420169	0.574280
H	3.296903	1.391229	1.684286
H	2.959075	2.535237	0.375269
H	-0.802164	-0.057775	0.868518
H	-0.229318	-1.607733	0.362599
H	0.737994	-0.028684	2.851091
H	2.416584	-0.535751	2.642068
H	1.100613	-1.675633	2.366890
H	5.257177	-0.541791	-0.705578
H	4.922596	-0.284701	1.011535
H	5.439199	1.060631	-0.004206
H	2.226120	1.348649	-1.940871
H	3.879965	1.940982	-1.821607
H	3.571159	0.335895	-2.473545
H	0.507709	-0.427674	-1.872331
H	-1.163543	-0.812436	-1.580331
H	-0.886149	1.398658	-2.582611
H	0.085482	1.951040	-1.238982
H	2.446468	-3.248872	1.690186
H	0.813179	-3.284690	-2.182528
H	-3.312813	0.826899	-2.219793
H	-0.960331	2.675129	0.830367
H	0.727693	-5.368506	1.418062
H	-5.366720	1.456513	-1.024829
H	-3.015914	3.315526	2.027529

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	1.729253
O2	C7	1.407340
O2	C9	1.401285
O3	C15	1.206284
N4	C7	1.495113
N4	C8	1.480352
N4	C15	1.350443
N5	C15	1.425356
N5	C18	1.374813
N5	C19	1.363463
N6	C22	1.365546
N6	C19	1.297039
C7	C11	1.530495
C7	C10	1.527782
C8	C13	1.529822
C8	C9	1.528352
C8	C12	1.522339
C9	H26	1.098747
C9	H27	1.090088
C10	C14	1.527400
C10	H28	1.093744
C10	H29	1.089660
C11	H31	1.090351
C11	H30	1.090079
C11	H32	1.086614
C12	H35	1.091497
C12	H34	1.090778
C12	H33	1.087530
C13	H37	1.091227
C13	H36	1.090217
C13	H38	1.085895
C14	C16	1.534819
C14	H39	1.093944
C14	H40	1.093064
C16	C17	1.502468
C16	H41	1.093094
C16	H42	1.089003
C17	C20	1.392046
C17	C21	1.391540
C18	C22	1.361331
C18	H43	1.075375
C19	H44	1.079016
C20	C23	1.384994
C20	H45	1.083909
C21	C24	1.386793
C21	H46	1.083110
C22	H47	1.078210
C23	C25	1.385845
C23	H48	1.081266
C24	C25	1.384605
C24	H49	1.081326

Total SCF energy

	Value	Units
Total Energy	-1513.49127573	Eh
Nuclear Repulsion	2440.99063779	Eh
Electronic Energy	-3954.48191352	Eh
One Electron Energy	-6918.58409741	Eh
Two Electron Energy	2964.10218388	Eh
Potential Energy	-3021.68514740	Eh
Kinetic Energy	1508.19387166	Eh
Virial Ratio	2.00351242
Dispersion correction	-0.030880058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.72148	-29.54410	1.17737
y	-1.74237	2.92016	1.17779
z	-3.32609	4.03337	0.70728
μ [Debye]			4.59893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49127573	Eh
Final Single Point Energy	-1513.52215579
Nuclear Repulsion	2440.99063779	Eh
Dispersion correction	-0.030880058	Eh

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