Temephos_CONF635_octanol

Title:	Temephos_CONF635_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392352
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_CONF635_octanol
S	0.025948	-3.020839	-0.211537
S	-6.539543	-0.947593	-0.202665
S	6.082444	-0.196331	2.104063
P	-5.770136	0.805074	-0.260140
P	5.845857	0.850213	0.523822
O	-4.297403	0.966603	0.388129
O	5.005395	0.141410	-0.673867
O	-6.543985	1.971666	0.498003
O	-5.526673	1.450856	-1.694566
O	5.125724	2.237581	0.798958
O	7.138157	1.286471	-0.294476
C	-1.252194	-1.805781	-0.048950
C	1.482550	-2.019839	-0.329406
C	-3.308663	0.021894	0.217739
C	3.839628	-0.563882	-0.503369
C	-1.418818	-0.799545	-0.996804
C	1.652349	-0.865188	0.427534
C	-2.129929	-1.894499	1.024334
C	2.507542	-2.441624	-1.169710
C	-2.441458	0.123508	-0.860192
C	2.819066	-0.125621	0.330424
C	-3.170705	-0.986570	1.154223
C	3.692140	-1.725149	-1.243773
C	-7.170406	1.740974	1.764245
C	-6.521680	1.353194	-2.720492
C	4.831669	3.187437	-0.236014
C	8.209463	0.368729	-0.537319
H	-0.747673	-0.726788	-1.842630
H	0.871605	-0.523320	1.094526
H	-2.003143	-2.668018	1.770055
H	2.389671	-3.331490	-1.775099
H	-2.560774	0.915957	-1.587276
H	2.909632	0.785843	0.906279
H	-3.851198	-1.052212	1.992438
H	4.490030	-2.058485	-1.895185
H	-7.968363	1.004502	1.677172
H	-7.591905	2.691977	2.076712
H	-6.449447	1.407863	2.510350
H	-7.444427	1.851446	-2.424582
H	-6.113396	1.849306	-3.596819
H	-6.732752	0.312061	-2.963487
H	4.354564	2.719229	-1.096673
H	4.143993	3.910781	0.194984
H	5.736866	3.702671	-0.556269
H	8.955332	0.909757	-1.113725
H	8.653048	0.031840	0.399671
H	7.871084	-0.494011	-1.111183

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	1.771323
S1	C12	1.771002
S2	P4	1.914976
S3	P5	1.910076
P4	O6	1.617185
P4	O9	1.591819
P4	O8	1.592030
P5	O11	1.590589
P5	O10	1.587161
P5	O7	1.625803
O6	C14	1.378084
O7	C15	1.373142
O8	C24	1.431430
O9	C25	1.432516
O10	C26	1.435222
O11	C27	1.431405
C12	C18	1.389327
C12	C16	1.392373
C13	C17	1.391046
C13	C19	1.390907
C14	C22	1.383125
C14	C20	1.387193
C15	C21	1.388823
C15	C23	1.385096
C16	C20	1.384371
C16	H28	1.082197
C17	C21	1.384781
C17	H29	1.082272
C18	C22	1.387235
C18	H30	1.081899
C19	C23	1.386396
C19	H31	1.082705
C20	H32	1.082064
C21	H33	1.081932
C22	H34	1.081658
C23	H35	1.082626
C24	H38	1.089687
C24	H37	1.086142
C24	H36	1.089361
C25	H40	1.086633
C25	H39	1.089624
C25	H41	1.089750
C26	H43	1.087145
C26	H44	1.089684
C26	H42	1.089762
C27	H46	1.090051
C27	H45	1.086865
C27	H47	1.090019

Solvation input


CPCM Dielectric	-0.03305405Eh
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	-2950.73651940	Eh
Nuclear Repulsion	3257.49857119	Eh
Electronic Energy	-6208.23509059	Eh
One Electron Energy	-10546.33727415	Eh
Two Electron Energy	4338.10218356	Eh
Potential Energy	-5893.30291702	Eh
Kinetic Energy	2942.56639762	Eh
Virial Ratio	2.00277653
Dispersion correction	-0.023446593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83753	1.53314	-0.30439
y	10.00769	-7.93455	2.07315
z	-6.98676	5.18523	-1.80153
μ [Debye]			7.02387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7365194	Eh
Final Single Point Energy	-2950.75996599
CPCM Dielectric	-0.03305405	Eh
Nuclear Repulsion	3257.49857119	Eh
Dispersion correction	-0.023446593	Eh

Report data

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