oxpoconazole_CONF30_octanol

Title:	oxpoconazole_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212075
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_CONF30_octanol
Cl	-5.266599	-0.976988	0.701544
O	3.044079	1.623572	0.546921
O	2.521610	-2.107408	-1.744845
N	2.595289	-0.451035	-0.200801
N	0.612667	-1.670757	-0.620050
N	-1.486851	-2.121072	-1.110887
C	1.996892	0.686378	0.574548
C	4.054794	-0.236532	-0.372666
C	4.251796	0.907694	0.618203
C	0.795021	1.316899	-0.120803
C	1.693276	0.301139	2.024816
C	4.885703	-1.445693	0.029100
C	4.404462	0.243322	-1.781100
C	0.351049	2.635944	0.505107
C	1.988460	-1.421704	-0.896209
C	-0.957184	3.148504	-0.107719
C	-2.088411	2.174965	0.073799
C	0.010520	-2.050339	0.557027
C	-0.337849	-1.754726	-1.593295
C	-2.573974	1.425195	-0.992015
C	-2.627998	1.943955	1.338090
C	-1.283075	-2.314228	0.228065
C	-3.554257	0.460507	-0.812454
C	-3.610295	0.987469	1.538476
C	-4.060268	0.246623	0.456512
H	4.446663	0.537514	1.632865
H	5.073325	1.566478	0.336639
H	-0.041844	0.621025	-0.082867
H	1.033477	1.475757	-1.177107
H	1.722485	1.191031	2.653653
H	2.416054	-0.409354	2.425782
H	0.701723	-0.131650	2.133169
H	4.557828	-1.853531	0.986322
H	5.929086	-1.143379	0.139160
H	4.852945	-2.240597	-0.713451
H	4.203612	-0.512362	-2.536544
H	3.851905	1.146687	-2.044159
H	5.468583	0.481245	-1.828255
H	0.206834	2.518956	1.582490
H	1.120457	3.399378	0.376620
H	-0.810221	3.350545	-1.171663
H	-1.207083	4.105001	0.358204
H	0.549765	-2.154985	1.481559
H	-0.124512	-1.512875	-2.623248
H	-2.169592	1.579210	-1.985357
H	-2.275973	2.515660	2.189152
H	-2.073118	-2.644065	0.884312
H	-3.901743	-0.125197	-1.651654
H	-4.015812	0.821154	2.527725

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	1.735655
O2	C9	1.405753
O2	C7	1.405595
O3	C15	1.214340
N4	C7	1.500984
N4	C8	1.485161
N4	C15	1.339415
N5	C15	1.425166
N5	C18	1.375563
N5	C19	1.362988
N6	C22	1.368074
N6	C19	1.298897
C7	C11	1.530970
C7	C10	1.524980
C8	C13	1.528468
C8	C9	1.526396
C8	C12	1.521150
C9	H26	1.097518
C9	H27	1.090039
C10	C14	1.526026
C10	H29	1.094475
C10	H28	1.089047
C11	H30	1.090044
C11	H31	1.089946
C11	H32	1.087301
C12	H34	1.091859
C12	H33	1.090921
C12	H35	1.088268
C13	H38	1.091414
C13	H37	1.091141
C13	H36	1.087242
C14	C16	1.532888
C14	H39	1.093270
C14	H40	1.091480
C16	C17	1.503463
C16	H42	1.092895
C16	H41	1.092884
C17	C21	1.393898
C17	C20	1.390642
C18	C22	1.360603
C18	H43	1.075405
C19	H44	1.079263
C20	C23	1.387018
C20	H45	1.083501
C21	C24	1.385614
C21	H46	1.084009
C22	H47	1.078712
C23	C25	1.382776
C23	H48	1.080765
C24	C25	1.386353
C24	H49	1.081997

Solvation input


CPCM Dielectric	-0.02948741Eh
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	-1513.51935856	Eh
Nuclear Repulsion	2503.70645276	Eh
Electronic Energy	-4017.22581132	Eh
One Electron Energy	-7044.95513489	Eh
Two Electron Energy	3027.72932358	Eh
Potential Energy	-3021.67446350	Eh
Kinetic Energy	1508.15510494	Eh
Virial Ratio	2.00355683
Dispersion correction	-0.032091342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.06847	-32.66178	2.40669
y	13.20078	-11.26958	1.93120
z	2.81188	-1.16957	1.64231
μ [Debye]			8.88498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51935856	Eh
Final Single Point Energy	-1513.5514499
CPCM Dielectric	-0.02948741	Eh
Nuclear Repulsion	2503.70645276	Eh
Dispersion correction	-0.032091342	Eh

Report data

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