oxpoconazole_CONF135_octanol

Title:	oxpoconazole_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435817
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF135_octanol
Cl	-5.959753	1.689552	-1.974115
O	2.911229	1.672685	0.064053
O	1.841364	-1.608080	2.324613
N	2.349358	-0.477610	0.424444
N	1.602110	-2.703176	0.351481
N	1.562618	-4.828174	-0.216992
C	2.571029	0.818461	1.127342
C	2.837410	-0.404834	-0.978670
C	3.618772	0.909365	-0.879039
C	1.307308	1.367068	1.785527
C	3.724550	0.743542	2.124747
C	3.777733	-1.534971	-1.372183
C	1.714066	-0.251782	-1.999339
C	0.075410	1.409208	0.893849
C	1.949215	-1.547206	1.117772
C	-1.143097	1.970744	1.628905
C	-2.370138	1.923933	0.764189
C	0.476700	-2.877996	-0.417424
C	2.201004	-3.918496	0.460027
C	-3.143529	0.767357	0.693926
C	-2.732793	3.005086	-0.033997
C	0.478083	-4.194901	-0.759592
C	-4.246402	0.684485	-0.142266
C	-3.832962	2.943161	-0.877062
C	-4.581848	1.778579	-0.924186
H	4.654962	0.730679	-0.564032
H	3.644366	1.447706	-1.826607
H	1.547803	2.377676	2.130403
H	1.093529	0.789235	2.685657
H	3.942221	1.747124	2.492966
H	4.634090	0.348754	1.669553
H	3.484654	0.120214	2.981752
H	4.498962	-1.757226	-0.584709
H	4.342328	-1.227507	-2.254553
H	3.255593	-2.451712	-1.640228
H	1.048518	0.575077	-1.752703
H	2.147986	-0.047870	-2.979424
H	1.118111	-1.155827	-2.101035
H	0.266537	2.016024	0.005500
H	-0.169530	0.405200	0.536246
H	-0.942494	2.999196	1.939775
H	-1.313520	1.394534	2.542420
H	-0.227594	-2.087214	-0.611505
H	3.109102	-4.060078	1.025401
H	-2.886207	-0.089653	1.305461
H	-2.150693	3.918388	-0.000175
H	-0.248675	-4.718097	-1.361086
H	-4.835289	-0.222261	-0.179059
H	-4.100272	3.795354	-1.487355

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	1.734618
O2	C7	1.405709
O2	C9	1.404527
O3	C15	1.213179
N4	C15	1.335984
N4	C8	1.487353
N4	C7	1.490974
N5	C19	1.359213
N5	C15	1.429668
N5	C18	1.374163
N6	C19	1.301309
N6	C22	1.368088
C7	C10	1.526816
C7	C11	1.526774
C8	C13	1.525481
C8	C12	1.521930
C8	C9	1.532179
C9	H27	1.090115
C9	H26	1.097656
C10	H28	1.094580
C10	H29	1.090792
C10	C14	1.521328
C11	H30	1.090937
C11	H31	1.091019
C11	H32	1.086529
C12	H34	1.091732
C12	H33	1.090726
C12	H35	1.088528
C13	H37	1.091070
C13	H36	1.089715
C13	H38	1.087567
C14	H39	1.092666
C14	C16	1.529833
C14	H40	1.093576
C16	H42	1.093422
C16	H41	1.092975
C16	C17	1.501850
C17	C21	1.391945
C17	C20	1.393104
C18	C22	1.360632
C18	H43	1.076584
C19	H44	1.079044
C20	H45	1.083815
C20	C23	1.386511
C21	H46	1.083561
C21	C24	1.387431
C22	H47	1.078752
C23	H48	1.081818
C23	C25	1.385989
C24	H49	1.081732
C24	C25	1.385389

Solvation input


CPCM Dielectric	-0.03098359Eh
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	-1513.52340459	Eh
Nuclear Repulsion	2398.13639365	Eh
Electronic Energy	-3911.65979824	Eh
One Electron Energy	-6832.95103523	Eh
Two Electron Energy	2921.29123699	Eh
Potential Energy	-3021.68109277	Eh
Kinetic Energy	1508.15768818	Eh
Virial Ratio	2.00355780
Dispersion correction	-0.028803213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.39471	-30.71554	1.67917
y	2.42669	-0.50685	1.91984
z	4.26787	-5.00538	-0.73751
μ [Debye]			6.74863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52340459	Eh
Final Single Point Energy	-1513.5522078
CPCM Dielectric	-0.03098359	Eh
Nuclear Repulsion	2398.13639365	Eh
Dispersion correction	-0.028803213	Eh

Report data

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