oxpoconazole_CONF234_octanol

Title:	oxpoconazole_CONF234_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212119
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_CONF234_octanol
Cl	-5.418903	-0.533648	1.178841
O	2.811835	1.393453	0.928003
O	2.969383	-2.594625	-0.978544
N	2.572694	-0.454028	-0.341585
N	0.806465	-1.960611	-0.734110
N	-1.044407	-3.113842	-0.436439
C	1.791039	0.554432	0.445649
C	3.994527	-0.044617	-0.432435
C	3.839832	1.418252	-0.030858
C	0.815963	1.349633	-0.431558
C	1.099385	-0.047880	1.657870
C	4.869916	-0.774439	0.585460
C	4.559297	-0.161396	-1.839182
C	0.379716	2.677040	0.186777
C	2.210244	-1.695182	-0.686292
C	-0.944123	3.177737	-0.402002
C	-2.098044	2.285828	-0.035179
C	-0.105388	-1.475356	-1.643223
C	0.190214	-2.966235	-0.055764
C	-2.688981	1.434008	-0.962593
C	-2.568683	2.252142	1.276841
C	-1.238943	-2.195895	-1.432482
C	-3.710938	0.566580	-0.601547
C	-3.587224	1.394407	1.658168
C	-4.148899	0.551819	0.710590
H	4.741905	1.824821	0.426489
H	3.581439	2.046975	-0.893479
H	-0.063083	0.728068	-0.601706
H	1.253890	1.538408	-1.415755
H	1.768321	-0.710286	2.207650
H	0.200741	-0.598683	1.390047
H	0.790035	0.747950	2.335534
H	4.915083	-1.843713	0.394246
H	4.511099	-0.625390	1.605199
H	5.889347	-0.387589	0.532711
H	5.495432	0.397767	-1.892699
H	4.778008	-1.189910	-2.118503
H	3.878637	0.262066	-2.579033
H	0.262496	2.588003	1.269658
H	1.147841	3.436396	0.028050
H	-0.862362	3.252897	-1.489463
H	-1.130651	4.190038	-0.034775
H	0.138265	-0.712073	-2.361966
H	0.693863	-3.528711	0.715609
H	-2.348750	1.437982	-1.991338
H	-2.134266	2.907428	2.023030
H	-2.179542	-2.107256	-1.952577
H	-4.154701	-0.088380	-1.339050
H	-3.936864	1.384948	2.681951

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	1.735053
O2	C7	1.406644
O2	C9	1.405990
O3	C15	1.212725
N4	C7	1.499238
N4	C8	1.482390
N4	C15	1.338154
N5	C15	1.429453
N5	C18	1.376021
N5	C19	1.360587
N6	C22	1.368420
N6	C19	1.300381
C7	C10	1.533822
C7	C11	1.520081
C8	C12	1.528089
C8	C9	1.524854
C8	C13	1.520375
C9	H27	1.098260
C9	H26	1.090046
C10	C14	1.527959
C10	H29	1.093645
C10	H28	1.089961
C11	H30	1.090190
C11	H32	1.090079
C11	H31	1.087508
C12	H35	1.091639
C12	H34	1.091253
C12	H33	1.087175
C13	H36	1.091731
C13	H38	1.090870
C13	H37	1.087978
C14	C16	1.532941
C14	H39	1.092840
C14	H40	1.091710
C16	C17	1.503860
C16	H41	1.093117
C16	H42	1.092887
C17	C21	1.394286
C17	C20	1.391007
C18	C22	1.359608
C18	H43	1.076364
C19	H44	1.079378
C20	C23	1.388230
C20	H45	1.083554
C21	C24	1.385116
C21	H46	1.083935
C22	H47	1.078463
C23	C25	1.383377
C23	H48	1.081577
C24	C25	1.386844
C24	H49	1.081882

Solvation input


CPCM Dielectric	-0.03254370Eh
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	-1513.51957432	Eh
Nuclear Repulsion	2474.64912253	Eh
Electronic Energy	-3988.16869685	Eh
One Electron Energy	-6986.29282269	Eh
Two Electron Energy	2998.12412583	Eh
Potential Energy	-3021.67495599	Eh
Kinetic Energy	1508.15538167	Eh
Virial Ratio	2.00355679
Dispersion correction	-0.031191511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.36552	-31.51244	1.85308
y	14.74242	-11.58872	3.15371
z	-4.01173	3.59761	-0.41412
μ [Debye]			9.35688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51957432	Eh
Final Single Point Energy	-1513.55076583
CPCM Dielectric	-0.0325437	Eh
Nuclear Repulsion	2474.64912253	Eh
Dispersion correction	-0.031191511	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License