Temephos_CONF368_octanol

Title:	Temephos_CONF368_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392473
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_CONF368_octanol
S	0.099747	-3.305802	0.117691
S	-6.187582	-0.827581	1.502413
S	3.838574	2.374169	-0.640213
P	-5.444209	0.783104	0.776796
P	5.335374	1.178947	-0.580088
O	-4.317934	0.600793	-0.370227
O	5.066870	-0.335336	-1.083084
O	-4.685169	1.757941	1.779275
O	-6.443228	1.785189	0.049155
O	6.609753	1.553733	-1.456307
O	5.987774	0.895487	0.843901
C	-1.180725	-2.092689	-0.045148
C	1.559327	-2.367824	-0.234222
C	-3.285515	-0.304451	-0.234035
C	3.895716	-0.998041	-0.784238
C	-1.039975	-0.794232	0.437211
C	2.616483	-2.402868	0.666797
C	-2.384400	-2.485545	-0.621259
C	1.685400	-1.651551	-1.422100
C	-2.088593	0.104731	0.334467
C	3.794310	-1.721799	0.390670
C	-3.444608	-1.595673	-0.705961
C	2.847048	-0.950674	-1.691121
C	-5.215108	2.049409	3.076920
C	-7.455250	1.310127	-0.844620
C	6.470720	2.116931	-2.764869
C	6.247012	1.967145	1.758444
H	-0.112761	-0.472851	0.893929
H	2.526269	-2.953547	1.594239
H	-2.502919	-3.488408	-1.011500
H	0.872651	-1.628760	-2.136618
H	-1.970995	1.118140	0.696123
H	4.619678	-1.755757	1.090100
H	-4.378236	-1.903037	-1.157984
H	2.945346	-0.386526	-2.609284
H	-6.143587	2.616173	3.002746
H	-4.468941	2.651831	3.588830
H	-5.391000	1.135799	3.645189
H	-8.116036	0.598856	-0.348715
H	-8.030765	2.179572	-1.152326
H	-7.015005	0.843314	-1.726378
H	5.964633	1.427580	-3.441650
H	5.923440	3.059079	-2.729924
H	7.477692	2.300002	-3.131341
H	6.655082	1.514740	2.658689
H	6.975306	2.668102	1.349482
H	5.329420	2.500551	2.007824

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	1.770316
S1	C12	1.771375
S2	P4	1.916619
S3	P5	1.916398
P4	O6	1.617836
P4	O8	1.591041
P4	O9	1.591124
P5	O11	1.591766
P5	O10	1.591310
P5	O7	1.618071
O6	C14	1.379820
O7	C15	1.378437
O8	C24	1.431667
O9	C25	1.431330
O10	C26	1.431383
O11	C27	1.432496
C12	C16	1.392290
C12	C18	1.391069
C13	C17	1.389475
C13	C19	1.392837
C14	C20	1.386812
C14	C22	1.383936
C15	C21	1.383661
C15	C23	1.387222
C16	H28	1.082406
C16	C20	1.385024
C17	C21	1.388300
C17	H29	1.082375
C18	C22	1.386754
C18	H30	1.082621
C19	C23	1.383122
C19	H31	1.082412
C20	H32	1.082415
C21	H33	1.082399
C22	H34	1.081877
C23	H35	1.082104
C24	H37	1.087074
C24	H36	1.090319
C24	H38	1.090207
C25	H41	1.090517
C25	H40	1.087122
C25	H39	1.090168
C26	H44	1.087111
C26	H43	1.090128
C26	H42	1.090578
C27	H46	1.090414
C27	H45	1.087029
C27	H47	1.090269

Solvation input


CPCM Dielectric	-0.03026834Eh
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	-2950.73694063	Eh
Nuclear Repulsion	3287.81821921	Eh
Electronic Energy	-6238.55515984	Eh
One Electron Energy	-10607.58977665	Eh
Two Electron Energy	4369.03461681	Eh
Potential Energy	-5893.29629514	Eh
Kinetic Energy	2942.55935452	Eh
Virial Ratio	2.00277907
Dispersion correction	-0.023162473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.37491	-0.57670	0.79821
y	9.71915	-8.28228	1.43687
z	0.71319	-0.99411	-0.28092
μ [Debye]			4.23852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73694063	Eh
Final Single Point Energy	-2950.7601031
CPCM Dielectric	-0.03026834	Eh
Nuclear Repulsion	3287.81821921	Eh
Dispersion correction	-0.023162473	Eh

Report data

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