Temephos_CONF568_octanol

Title:	Temephos_CONF568_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392383
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF568_octanol
S	-0.032464	-3.249986	-0.531169
S	-4.038153	2.222237	0.757489
S	6.158357	2.805180	-1.101103
P	-5.422205	0.898868	0.760342
P	5.549602	1.086023	-0.522683
O	-4.998286	-0.578925	1.263424
O	3.967676	1.095967	-0.213362
O	-6.101249	0.548181	-0.635264
O	-6.690619	1.167507	1.682664
O	5.803639	-0.151350	-1.495869
O	6.124354	0.527571	0.853383
C	-1.498038	-2.408492	0.004947
C	1.169055	-1.950866	-0.441012
C	-3.831982	-1.176524	0.832545
C	3.094217	0.036869	-0.302909
C	-1.510869	-1.647090	1.171378
C	0.941778	-0.714918	-1.041175
C	-2.666322	-2.560218	-0.731829
C	2.373352	-2.184992	0.209712
C	-2.673593	-1.016651	1.578453
C	1.898502	0.279994	-0.965987
C	-3.841229	-1.949095	-0.315748
C	3.345661	-1.195796	0.276315
C	-6.493555	1.585987	-1.540337
C	-6.546634	1.729299	2.991614
C	5.658855	-0.029950	-2.915111
C	7.536182	0.511723	1.096463
H	-0.610917	-1.532745	1.761856
H	0.013985	-0.520005	-1.563627
H	-2.665787	-3.145260	-1.642508
H	2.559443	-3.138407	0.687249
H	-2.683347	-0.419193	2.480555
H	1.718960	1.245689	-1.421197
H	-4.750881	-2.073235	-0.888764
H	4.265722	-1.392162	0.810065
H	-7.246830	2.236209	-1.094469
H	-6.919812	1.093695	-2.410661
H	-5.634719	2.182275	-1.848741
H	-7.548370	1.811115	3.405967
H	-5.946394	1.086262	3.636370
H	-6.094321	2.720017	2.945204
H	6.335791	0.725705	-3.313953
H	5.914587	-0.999029	-3.336438
H	4.633946	0.219740	-3.191754
H	8.040301	-0.196110	0.437989
H	7.968868	1.503752	0.962548
H	7.671837	0.199580	2.128633

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.771860
S1	C12	1.772975
S2	P4	1.914919
S3	P5	1.913283
P4	O8	1.591163
P4	O9	1.591138
P4	O6	1.617613
P5	O7	1.611914
P5	O11	1.592409
P5	O10	1.594590
O6	C14	1.379509
O7	C15	1.375732
O8	C24	1.431818
O9	C25	1.431675
O10	C26	1.431764
O11	C27	1.432689
C12	C18	1.389513
C12	C16	1.393004
C13	C19	1.388736
C13	C17	1.392630
C14	C20	1.387012
C14	C22	1.384026
C15	C21	1.388710
C15	C23	1.384986
C16	C20	1.383868
C16	H28	1.082429
C17	H29	1.082473
C17	C21	1.382326
C18	H30	1.082410
C18	C22	1.388165
C19	C23	1.388643
C19	H31	1.082438
C20	H32	1.082053
C21	H33	1.082598
C22	H34	1.082231
C23	H35	1.081647
C24	H38	1.090079
C24	H36	1.090417
C24	H37	1.086973
C25	H41	1.090075
C25	H40	1.090640
C25	H39	1.087133
C26	H43	1.087212
C26	H44	1.090557
C26	H42	1.090106
C27	H46	1.090537
C27	H47	1.086835
C27	H45	1.090299

Solvation input


CPCM Dielectric	-0.03099395Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73487663	Eh
Nuclear Repulsion	3282.53401878	Eh
Electronic Energy	-6233.26889541	Eh
One Electron Energy	-10596.46296845	Eh
Two Electron Energy	4363.19407305	Eh
Potential Energy	-5893.29742072	Eh
Kinetic Energy	2942.56254409	Eh
Virial Ratio	2.00277728
Dispersion correction	-0.023529273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.22948	0.56973	-0.65975
y	-0.61993	-0.48010	-1.10003
z	-1.53167	1.37463	-0.15704
μ [Debye]			3.28472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73487663	Eh
Final Single Point Energy	-2950.7584059
CPCM Dielectric	-0.03099395	Eh
Nuclear Repulsion	3282.53401878	Eh
Dispersion correction	-0.023529273	Eh

Report data

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