Pyridaben_CONF65_octanol

Title:	Pyridaben_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346020
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_CONF65_octanol
Cl	-2.172358	-2.101295	-2.162654
S	-0.193972	-3.426421	-0.039601
O	-3.163834	0.476861	-1.302541
N	-2.041678	0.597643	0.692723
N	-1.293966	0.025436	1.621808
C	3.305417	2.341447	-0.369320
C	-2.498945	1.997505	1.000357
C	2.874224	0.896188	-0.145496
C	3.145394	2.775220	-1.825731
C	2.444745	3.265262	0.501965
C	4.778360	2.499229	0.028116
C	-4.019092	2.021760	1.153455
C	-2.021480	2.947027	-0.099699
C	-1.875200	2.455424	2.316105
C	2.414451	0.071505	-1.171009
C	2.917075	0.349111	1.137665
C	2.001557	-1.748328	0.362435
C	1.986334	-1.225747	-0.924833
C	2.486416	-0.943051	1.388271
C	-2.415265	-0.028129	-0.481003
C	1.464226	-3.112867	0.677702
C	-0.981281	-1.891174	0.237562
C	-1.811478	-1.335447	-0.678201
C	-0.793853	-1.145238	1.436367
H	3.458800	3.814861	-1.935964
H	3.757147	2.180005	-2.506085
H	2.108129	2.712749	-2.160820
H	2.549605	3.046331	1.565486
H	2.735725	4.307578	0.354185
H	1.386038	3.178382	0.247803
H	5.423382	1.853282	-0.570518
H	5.105819	3.529891	-0.125104
H	4.947054	2.256445	1.078359
H	-4.329586	3.021449	1.459452
H	-4.342352	1.324962	1.928535
H	-4.544828	1.782121	0.233054
H	-2.492281	2.766655	-1.061593
H	-0.938888	2.883635	-0.226506
H	-2.257400	3.970481	0.193776
H	-0.785996	2.462602	2.283645
H	-2.190227	1.853958	3.167040
H	-2.206559	3.478712	2.494217
H	2.366083	0.436495	-2.187815
H	3.273130	0.941908	1.971357
H	1.609458	-1.820538	-1.748903
H	2.508575	-1.323330	2.403048
H	2.074471	-3.903892	0.235404
H	1.446745	-3.286863	1.752955
H	-0.217633	-1.546480	2.258268

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	1.708906
S2	C22	1.747472
S2	C21	1.833701
O3	C20	1.220776
N4	N5	1.322760
N4	C20	1.381590
N4	C7	1.504442
N5	C24	1.286460
C6	C9	1.528038
C6	C11	1.533757
C6	C10	1.534056
C6	C8	1.524729
C7	C12	1.528030
C7	C14	1.526414
C7	C13	1.529604
C8	C15	1.393976
C8	C16	1.395576
C9	H27	1.091836
C9	H25	1.091434
C9	H26	1.091515
C10	H29	1.092214
C10	H28	1.090873
C10	H30	1.092249
C11	H31	1.091633
C11	H32	1.092232
C11	H33	1.091060
C12	H34	1.090605
C12	H35	1.091226
C12	H36	1.086721
C13	H38	1.091835
C13	H39	1.090525
C13	H37	1.086015
C14	H41	1.088620
C14	H42	1.090248
C14	H40	1.089711
C15	H43	1.081412
C15	C18	1.388074
C16	H44	1.083155
C16	C19	1.384902
C17	C19	1.391366
C17	C21	1.500028
C17	C18	1.389382
C18	H45	1.083930
C19	H46	1.083917
C20	C23	1.453453
C21	H48	1.089380
C21	H47	1.092587
C22	C24	1.424319
C22	C23	1.355242
C24	H49	1.080993

Solvation input


CPCM Dielectric	-0.02520636Eh
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	-1782.30858988	Eh
Nuclear Repulsion	2511.54512321	Eh
Electronic Energy	-4293.85371309	Eh
One Electron Energy	-7434.49136496	Eh
Two Electron Energy	3140.63765187	Eh
Potential Energy	-3559.03633765	Eh
Kinetic Energy	1776.72774776	Eh
Virial Ratio	2.00314108
Dispersion correction	-0.028616782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.97617	-20.00174	1.97442
y	40.70823	-40.37875	0.32948
z	13.34953	-11.44556	1.90397
μ [Debye]			7.02200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30858988	Eh
Final Single Point Energy	-1782.33720667
CPCM Dielectric	-0.02520636	Eh
Nuclear Repulsion	2511.54512321	Eh
Dispersion correction	-0.028616782	Eh

Report data

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