Temephos_CONF306_octanol

Title:	Temephos_CONF306_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392483
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_CONF306_octanol
S	0.097569	-3.329253	0.564034
S	-5.479798	0.749621	2.186812
S	5.676129	0.973776	1.465079
P	-5.412064	0.877469	0.275160
P	5.380646	1.233945	-0.408702
O	-4.949630	-0.446892	-0.528215
O	4.613955	0.048166	-1.196146
O	-4.427691	1.961815	-0.346382
O	-6.777905	1.192798	-0.476858
O	4.493538	2.476912	-0.855919
O	6.665937	1.400977	-1.330700
C	-1.366511	-2.395833	0.227097
C	1.402195	-2.259957	0.034773
C	-3.755703	-1.081715	-0.253506
C	3.547616	-0.680829	-0.737544
C	-1.461094	-1.476766	-0.813429
C	1.503499	-0.945755	0.480937
C	-2.484076	-2.659845	1.014043
C	2.387708	-2.776725	-0.797972
C	-2.650153	-0.804311	-1.041421
C	2.559126	-0.145192	0.079633
C	-3.684602	-2.012195	0.768991
C	3.471108	-1.995520	-1.167591
C	-4.274205	3.256304	0.245094
C	-8.001390	0.556030	-0.093530
C	4.711185	3.778600	-0.300772
C	7.850050	0.628257	-1.107508
H	-0.610941	-1.270922	-1.450042
H	0.749067	-0.528440	1.135386
H	-2.424933	-3.368105	1.831156
H	2.317958	-3.793415	-1.162515
H	-2.720497	-0.085768	-1.847909
H	2.592470	0.883055	0.413396
H	-4.552354	-2.228633	1.377401
H	4.243337	-2.402493	-1.807711
H	-5.200113	3.828611	0.184244
H	-3.501260	3.766805	-0.323724
H	-3.962111	3.178668	1.286501
H	-7.968074	-0.514537	-0.297783
H	-8.215533	0.717422	0.963320
H	-8.788590	1.008594	-0.691203
H	3.973685	4.435643	-0.754606
H	4.570320	3.772966	0.780148
H	5.709973	4.147350	-0.536231
H	8.572150	0.947160	-1.854963
H	8.256108	0.811816	-0.113081
H	7.656685	-0.437821	-1.230811

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	1.767925
S1	C12	1.768708
S2	P4	1.917119
S3	P5	1.914694
P4	O9	1.590750
P4	O8	1.590947
P4	O6	1.616536
P5	O10	1.591204
P5	O11	1.590583
P5	O7	1.616773
O6	C14	1.379829
O7	C15	1.370704
O8	C24	1.431469
O9	C25	1.431548
O10	C26	1.431765
O11	C27	1.431445
C12	C18	1.392098
C12	C16	1.391519
C13	C19	1.389874
C13	C17	1.391564
C14	C22	1.384322
C14	C20	1.385642
C15	C21	1.389891
C15	C23	1.385354
C16	C20	1.384932
C16	H28	1.081854
C17	C21	1.384303
C17	H29	1.082415
C18	H30	1.082961
C18	C22	1.385916
C19	C23	1.385877
C19	H31	1.082319
C20	H32	1.082439
C21	H33	1.081574
C22	H34	1.081666
C23	H35	1.082459
C24	H36	1.090203
C24	H38	1.089935
C24	H37	1.087018
C25	H41	1.087065
C25	H40	1.090338
C25	H39	1.090387
C26	H43	1.090075
C26	H44	1.090410
C26	H42	1.087004
C27	H45	1.087114
C27	H46	1.089707
C27	H47	1.090466

Solvation input


CPCM Dielectric	-0.03016552Eh
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	-2950.73559399	Eh
Nuclear Repulsion	3277.54819723	Eh
Electronic Energy	-6228.28379122	Eh
One Electron Energy	-10586.61155121	Eh
Two Electron Energy	4358.32775999	Eh
Potential Energy	-5893.30711528	Eh
Kinetic Energy	2942.57152129	Eh
Virial Ratio	2.00277447
Dispersion correction	-0.022767840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66458	-0.34797	0.31661
y	10.30451	-8.84695	1.45756
z	-4.26637	2.74268	-1.52368
μ [Debye]			5.41965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73559399	Eh
Final Single Point Energy	-2950.75836183
CPCM Dielectric	-0.03016552	Eh
Nuclear Repulsion	3277.54819723	Eh
Dispersion correction	-0.022767840	Eh

Report data

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