Temephos_CONF101_octanol

Title:	Temephos_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392608
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_CONF101_octanol
S	0.147578	-3.869155	0.451491
S	-3.921001	1.217136	2.742715
S	2.885215	2.009036	-1.818798
P	-4.606030	1.093701	0.957574
P	4.531447	1.369064	-1.078176
O	-4.634243	-0.385450	0.301153
O	4.626896	-0.224361	-0.816004
O	-3.838577	1.900707	-0.179404
O	-6.115662	1.537672	0.722932
O	5.857118	1.610185	-1.925012
O	4.968389	1.916119	0.351194
C	-1.262118	-2.795625	0.394584
C	1.457020	-2.736975	0.070136
C	-3.509126	-1.184283	0.332102
C	3.553442	-1.026693	-0.513366
C	-2.224101	-2.900143	1.392647
C	2.273415	-2.982651	-1.026248
C	-1.446595	-1.893974	-0.650029
C	1.705687	-1.632383	0.880335
C	-3.354737	-2.096749	1.360647
C	3.326254	-2.128015	-1.319723
C	-2.562727	-1.075826	-0.676230
C	2.747194	-0.769631	0.587304
C	-3.309948	3.209474	0.061995
C	-7.133300	1.265327	1.691675
C	5.883722	1.379648	-3.337195
C	4.882188	3.310764	0.664565
H	-2.089686	-3.594596	2.212006
H	2.084891	-3.834158	-1.666647
H	-0.716224	-1.816872	-1.445217
H	1.083581	-1.437865	1.744338
H	-4.100803	-2.173277	2.140560
H	3.960079	-2.314686	-2.176939
H	-2.701038	-0.373831	-1.487994
H	2.938055	0.079474	1.230730
H	-2.557846	3.188867	0.849916
H	-4.097869	3.913489	0.329083
H	-2.846292	3.530513	-0.867015
H	-8.050734	1.701515	1.306315
H	-7.276090	0.193332	1.825718
H	-6.893527	1.722592	2.650862
H	5.176206	2.027975	-3.853913
H	6.891893	1.611500	-3.670285
H	5.661816	0.338556	-3.574146
H	3.869192	3.684950	0.517387
H	5.151205	3.410432	1.712680
H	5.576956	3.893591	0.060032

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	1.772541
S1	C12	1.772836
S2	P4	1.916045
S3	P5	1.915245
P4	O8	1.591528
P4	O9	1.590961
P4	O6	1.618509
P5	O11	1.591630
P5	O10	1.591438
P5	O7	1.617667
O6	C14	1.380210
O7	C15	1.373910
O8	C24	1.431989
O9	C25	1.431161
O10	C26	1.431124
O11	C27	1.432015
C12	C16	1.390131
C12	C18	1.392201
C13	C19	1.392258
C13	C17	1.388854
C14	C20	1.383595
C14	C22	1.387144
C15	C23	1.388377
C15	C21	1.383740
C16	H28	1.082442
C16	C20	1.387373
C17	C21	1.387444
C17	H29	1.081996
C18	C22	1.384125
C18	H30	1.082456
C19	C23	1.383815
C19	H31	1.082291
C20	H32	1.082005
C21	H33	1.082312
C22	H34	1.082076
C23	H35	1.082314
C24	H36	1.089450
C24	H38	1.086785
C24	H37	1.089859
C25	H40	1.089738
C25	H41	1.089322
C25	H39	1.086484
C26	H44	1.090532
C26	H43	1.086790
C26	H42	1.089910
C27	H45	1.089880
C27	H47	1.089885
C27	H46	1.086669

Solvation input


CPCM Dielectric	-0.03044910Eh
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	-2950.73644182	Eh
Nuclear Repulsion	3357.63699880	Eh
Electronic Energy	-6308.37344061	Eh
One Electron Energy	-10747.25104905	Eh
Two Electron Energy	4438.87760844	Eh
Potential Energy	-5893.31333736	Eh
Kinetic Energy	2942.57689555	Eh
Virial Ratio	2.00277293
Dispersion correction	-0.023521228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23291	-0.75592	0.47698
y	10.72781	-9.45199	1.27582
z	-2.43570	1.76753	-0.66818
μ [Debye]			3.85625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73644182	Eh
Final Single Point Energy	-2950.75996304
CPCM Dielectric	-0.0304491	Eh
Nuclear Repulsion	3357.6369988	Eh
Dispersion correction	-0.023521228	Eh

Report data

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