Temephos_CONF467_octanol

Title:	Temephos_CONF467_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392444
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_CONF467_octanol
S	0.275650	-3.065219	0.570318
S	-6.094025	-0.668311	1.875364
S	4.267834	2.662211	-0.989481
P	-5.704103	0.583220	0.479343
P	5.521128	1.212954	-0.917363
O	-4.140634	0.842027	0.156875
O	5.025319	-0.210945	-1.501700
O	-6.204473	2.081335	0.679647
O	-6.246493	0.257694	-0.981124
O	6.825262	1.291749	-1.821992
O	6.103466	0.879828	0.530791
C	-1.040498	-1.888254	0.435388
C	1.660837	-2.143473	-0.037560
C	-3.150697	-0.103973	0.257497
C	3.904496	-0.833301	-0.993870
C	-2.164271	-2.206115	-0.316614
C	1.556679	-1.279812	-1.124702
C	-0.985221	-0.670802	1.109549
C	2.899702	-2.349555	0.560334
C	-3.228385	-1.318927	-0.403110
C	2.674512	-0.611181	-1.593898
C	-2.035436	0.224282	1.015795
C	4.027419	-1.701920	0.077420
C	-6.104107	2.724612	1.955278
C	-7.567118	-0.263188	-1.174244
C	7.601468	2.494404	-1.860775
C	5.476774	1.286872	1.750522
H	-2.215121	-3.145667	-0.851318
H	0.603334	-1.117802	-1.610680
H	-0.121029	-0.415059	1.708975
H	2.994810	-3.012972	1.410638
H	-4.087215	-1.574903	-1.009743
H	2.592022	0.060131	-2.438578
H	-1.993323	1.173555	1.534369
H	4.991673	-1.875407	0.537806
H	-6.731080	2.225780	2.694109
H	-6.455503	3.743744	1.815704
H	-5.073523	2.749679	2.311237
H	-7.688126	-1.220604	-0.667665
H	-8.325359	0.434914	-0.818535
H	-7.689076	-0.406035	-2.244803
H	8.010875	2.735413	-0.879104
H	8.420289	2.311813	-2.551761
H	7.007221	3.333675	-2.222834
H	4.575693	0.705413	1.943196
H	6.198350	1.103673	2.542853
H	5.224282	2.346412	1.733105

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	1.771405
S1	C12	1.770790
S2	P4	1.915005
S3	P5	1.917366
P4	O8	1.592118
P4	O6	1.617220
P4	O9	1.591577
P5	O11	1.596008
P5	O10	1.589128
P5	O7	1.617023
O6	C14	1.372959
O7	C15	1.378935
O8	C24	1.432171
O9	C25	1.432712
O10	C26	1.431914
O11	C27	1.430444
C12	C18	1.392745
C12	C16	1.389031
C13	C19	1.390947
C13	C17	1.392349
C14	C22	1.388011
C14	C20	1.385117
C15	C23	1.384656
C15	C21	1.386446
C16	C20	1.388136
C16	H28	1.082244
C17	H29	1.082261
C17	C21	1.384472
C18	H30	1.082379
C18	C22	1.383082
C19	H31	1.082675
C19	C23	1.387221
C20	H32	1.082181
C21	H33	1.082104
C22	H34	1.082503
C23	H35	1.082515
C24	H38	1.090614
C24	H37	1.087010
C24	H36	1.089862
C25	H41	1.086911
C25	H39	1.089913
C25	H40	1.090323
C26	H44	1.090226
C26	H43	1.086862
C26	H42	1.090586
C27	H45	1.089571
C27	H47	1.089349
C27	H46	1.087208

Solvation input


CPCM Dielectric	-0.03150671Eh
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	-2950.73523982	Eh
Nuclear Repulsion	3274.57392352	Eh
Electronic Energy	-6225.30916334	Eh
One Electron Energy	-10580.58167900	Eh
Two Electron Energy	4355.27251566	Eh
Potential Energy	-5893.29596464	Eh
Kinetic Energy	2942.56072482	Eh
Virial Ratio	2.00277803
Dispersion correction	-0.023597372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12484	0.07204	0.19689
y	7.66579	-6.59289	1.07290
z	3.60852	-3.05226	0.55626
μ [Debye]			3.11234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73523982	Eh
Final Single Point Energy	-2950.75883719
CPCM Dielectric	-0.03150671	Eh
Nuclear Repulsion	3274.57392352	Eh
Dispersion correction	-0.023597372	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License