Pyridaben_CONF133_octanol

Title:	Pyridaben_CONF133_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346072
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25ClN2OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Pyridaben_CONF133_octanol
Cl	-2.179713	-2.233248	2.713021
S	0.124744	-2.563294	0.654111
O	-4.094255	-0.173920	1.988858
N	-3.075646	0.528192	0.057351
N	-2.107783	0.410556	-0.828872
C	5.041627	1.977748	-1.056084
C	-4.114932	1.571944	-0.248657
C	4.008859	0.856712	-1.005643
C	5.051835	2.695356	-2.405388
C	4.729640	3.008313	0.035761
C	6.436777	1.388103	-0.813065
C	-5.455624	0.886988	-0.509876
C	-3.710355	2.334243	-1.507233
C	-4.203763	2.575914	0.901018
C	3.851362	0.105270	0.163943
C	3.197491	0.523799	-2.084739
C	2.133621	-1.258846	-0.841926
C	2.935946	-0.928239	0.248340
C	2.276478	-0.515329	-2.004383
C	-3.180180	-0.269718	1.184489
C	1.196288	-2.431645	-0.808830
C	-1.105994	-1.356018	0.418091
C	-2.108756	-1.229849	1.327770
C	-1.171225	-0.463531	-0.688281
H	5.302811	2.024180	-3.228932
H	4.091910	3.163489	-2.631843
H	5.803266	3.486956	-2.394868
H	5.457610	3.822197	0.009107
H	3.738699	3.445277	-0.101370
H	4.765633	2.573664	1.035707
H	7.193018	2.176034	-0.837123
H	6.511400	0.894893	0.157273
H	6.697605	0.655190	-1.579129
H	-6.182394	1.636819	-0.824533
H	-5.857637	0.388361	0.368095
H	-5.368684	0.155362	-1.314817
H	-4.476384	3.087783	-1.690663
H	-3.655501	1.699085	-2.389569
H	-2.759070	2.853013	-1.394840
H	-3.223067	2.996738	1.127971
H	-4.617840	2.154385	1.811538
H	-4.850095	3.399354	0.596688
H	4.459466	0.324086	1.033361
H	3.267083	1.068742	-3.016173
H	2.851041	-1.483881	1.174928
H	1.667740	-0.748974	-2.870669
H	0.596385	-2.496248	-1.717380
H	1.764189	-3.364347	-0.757011
H	-0.430868	-0.472218	-1.473359

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	C23	1.711948
S2	C21	1.818168
S2	C22	1.740097
O3	C20	1.221360
N4	C7	1.504385
N4	N5	1.317569
N4	C20	1.384929
N5	C24	1.288773
C6	C9	1.528295
C6	C11	1.534009
C6	C10	1.533468
C6	C8	1.525082
C7	C12	1.528023
C7	C14	1.528921
C7	C13	1.526039
C8	C16	1.390538
C8	C15	1.399072
C9	H27	1.091508
C9	H25	1.091646
C9	H26	1.091735
C10	H30	1.090920
C10	H29	1.091653
C10	H28	1.092272
C11	H31	1.092389
C11	H33	1.091809
C11	H32	1.091046
C12	H34	1.090619
C12	H35	1.086773
C12	H36	1.091222
C13	H39	1.089357
C13	H38	1.088555
C13	H37	1.090078
C14	H40	1.091039
C14	H42	1.090145
C14	H41	1.085446
C15	H43	1.083309
C15	C18	1.383203
C16	H44	1.081377
C16	C19	1.390866
C17	C21	1.501714
C17	C19	1.387275
C17	C18	1.393451
C18	H45	1.083749
C19	H46	1.084252
C20	C23	1.445797
C21	H48	1.093220
C21	H47	1.090651
C22	C23	1.359767
C22	C24	1.422971
C24	H49	1.079144

Solvation input


CPCM Dielectric	-0.02577103Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.31330606	Eh
Nuclear Repulsion	2356.54765121	Eh
Electronic Energy	-4138.86095727	Eh
One Electron Energy	-7124.21961598	Eh
Two Electron Energy	2985.35865871	Eh
Potential Energy	-3559.02790239	Eh
Kinetic Energy	1776.71459633	Eh
Virial Ratio	2.00315116
Dispersion correction	-0.024278714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.08665	-22.13403	1.95262
y	34.66021	-34.08459	0.57562
z	-23.28966	20.94525	-2.34441
μ [Debye]			7.89199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31330606	Eh
Final Single Point Energy	-1782.33758477
CPCM Dielectric	-0.02577103	Eh
Nuclear Repulsion	2356.54765121	Eh
Dispersion correction	-0.024278714	Eh

Report data

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