oxpoconazole_CONF317_octanol

Title:	oxpoconazole_CONF317_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212065
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_CONF317_octanol
Cl	-6.373344	4.821689	0.451416
O	1.825037	1.039739	-0.034315
O	1.352885	-2.820329	1.349952
N	2.302502	-1.161901	0.126296
N	3.086084	-3.372020	-0.003796
N	4.552794	-5.011645	-0.015066
C	1.307967	-0.130758	0.551080
C	3.454062	-0.518224	-0.559331
C	3.223002	0.913177	-0.075297
C	-0.059711	-0.400631	-0.071462
C	1.254207	0.032507	2.069373
C	4.825116	-0.998393	-0.106565
C	3.326676	-0.573469	-2.078918
C	-1.083226	0.703567	0.171665
C	2.173883	-2.423053	0.550109
C	-2.396907	0.412772	-0.557015
C	-3.413545	1.493650	-0.326277
C	3.134807	-3.838050	-1.294945
C	3.944774	-4.131899	0.725929
C	-3.466208	2.613268	-1.152765
C	-4.296495	1.430045	0.748569
C	4.048055	-4.846877	-1.276079
C	-4.369919	3.639861	-0.922813
C	-5.208010	2.445774	0.996428
C	-5.235861	3.546165	0.154900
H	3.678631	1.076493	0.910454
H	3.628235	1.655801	-0.762801
H	-0.451706	-1.341387	0.318707
H	0.078512	-0.537735	-1.148328
H	2.251689	0.047000	2.510952
H	0.688094	-0.760126	2.550467
H	0.775256	0.981222	2.312359
H	5.130790	-1.930768	-0.577513
H	4.883804	-1.111267	0.976497
H	5.563447	-0.247208	-0.394415
H	3.467529	-1.579763	-2.466594
H	2.357643	-0.208324	-2.420272
H	4.097187	0.052222	-2.532215
H	-1.289363	0.805185	1.240497
H	-0.693538	1.667647	-0.164596
H	-2.794136	-0.548178	-0.219254
H	-2.202330	0.311006	-1.628024
H	2.498807	-3.458759	-2.075789
H	4.093759	-3.972479	1.782761
H	-2.793327	2.690008	-1.998776
H	-4.280913	0.570207	1.407958
H	4.358838	-5.467500	-2.101949
H	-4.397134	4.498964	-1.579742
H	-5.888004	2.374623	1.834783

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	1.734575
O2	C7	1.407164
O2	C9	1.404280
O3	C15	1.213101
N4	C7	1.494255
N4	C8	1.486773
N4	C15	1.336662
N5	C15	1.428097
N5	C18	1.373544
N5	C19	1.359141
N6	C22	1.368234
N6	C19	1.301044
C7	C11	1.527992
C7	C10	1.526739
C8	C9	1.528590
C8	C13	1.525917
C8	C12	1.521627
C9	H26	1.098169
C9	H27	1.090122
C10	C14	1.525106
C10	H29	1.094323
C10	H28	1.091290
C11	H30	1.090950
C11	H32	1.090182
C11	H31	1.086371
C12	H35	1.091911
C12	H34	1.090508
C12	H33	1.088371
C13	H38	1.091171
C13	H37	1.090357
C13	H36	1.087548
C14	C16	1.530129
C14	H39	1.093261
C14	H40	1.092876
C16	C17	1.501696
C16	H41	1.093297
C16	H42	1.093287
C17	C20	1.392624
C17	C21	1.392458
C18	C22	1.360922
C18	H43	1.076139
C19	H44	1.079122
C20	C23	1.386890
C20	H45	1.083694
C21	C24	1.387083
C21	H46	1.083678
C22	H47	1.078805
C23	C25	1.385677
C23	H48	1.081829
C24	C25	1.385570
C24	H49	1.081801

Solvation input


CPCM Dielectric	-0.03217144Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.52390352	Eh
Nuclear Repulsion	2302.87286952	Eh
Electronic Energy	-3816.39677304	Eh
One Electron Energy	-6642.50009705	Eh
Two Electron Energy	2826.10332401	Eh
Potential Energy	-3021.67736673	Eh
Kinetic Energy	1508.15346321	Eh
Virial Ratio	2.00356094
Dispersion correction	-0.027033331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.94925	-28.83489	1.11436
y	-10.51664	11.90906	1.39242
z	-4.83278	3.75022	-1.08257
μ [Debye]			5.30291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52390352	Eh
Final Single Point Energy	-1513.55093685
CPCM Dielectric	-0.03217144	Eh
Nuclear Repulsion	2302.87286952	Eh
Dispersion correction	-0.027033331	Eh

Report data

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