Temephos_CONF195_octanol

Title:	Temephos_CONF195_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392536
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_CONF195_octanol
S	-0.176361	-2.646739	-0.497993
S	-5.445618	2.153641	-1.245284
S	6.642322	-1.434275	-0.201250
P	-6.022113	1.046949	0.210566
P	6.107359	0.403798	-0.157623
O	-4.881036	0.507990	1.218974
O	4.610702	0.703031	0.378945
O	-6.750442	-0.317974	-0.161981
O	-7.031850	1.692399	1.258688
O	6.944949	1.385858	0.773506
O	6.084480	1.207578	-1.531347
C	-1.535506	-1.640507	0.026243
C	1.229464	-1.604988	-0.236194
C	-3.780164	-0.199807	0.779348
C	3.514888	-0.087088	0.138523
C	-1.533070	-0.251231	-0.050064
C	2.009009	-1.232791	-1.324076
C	-2.673594	-2.299856	0.483919
C	1.604299	-1.211171	1.045830
C	-2.651790	0.471415	0.335880
C	3.158442	-0.477006	-1.142192
C	-3.802330	-1.582746	0.846167
C	2.742881	-0.448419	1.234305
C	-7.714598	-0.370691	-1.219885
C	-6.916087	3.060787	1.664644
C	7.399233	0.976142	2.067680
C	7.168916	1.113088	-2.461953
H	-0.662078	0.282028	-0.408073
H	1.721181	-1.524280	-2.325676
H	-2.686556	-3.379577	0.566151
H	1.011700	-1.502732	1.903397
H	-2.639705	1.552239	0.289331
H	3.744101	-0.183365	-2.003452
H	-4.681147	-2.101063	1.207297
H	3.036888	-0.140795	2.229685
H	-8.072667	-1.396093	-1.261320
H	-7.260798	-0.108050	-2.175423
H	-8.556805	0.293323	-1.022510
H	-7.737696	3.250198	2.350810
H	-5.972049	3.243176	2.179149
H	-6.998968	3.732698	0.810423
H	7.913347	1.831418	2.498998
H	6.565300	0.699199	2.713710
H	8.093619	0.139465	1.991802
H	7.324352	0.082116	-2.780210
H	6.890465	1.716113	-3.322473
H	8.091694	1.505741	-2.033977

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	1.769217
S1	C12	1.770481
S2	P4	1.917450
S3	P5	1.914837
P4	O6	1.615370
P4	O9	1.592085
P4	O8	1.591311
P5	O7	1.617847
P5	O11	1.591761
P5	O10	1.591540
O6	C14	1.380640
O7	C15	1.372188
O8	C24	1.432319
O9	C25	1.432022
O10	C26	1.431477
O11	C27	1.432116
C12	C18	1.392642
C12	C16	1.391372
C13	C17	1.389139
C13	C19	1.392544
C14	C22	1.384730
C14	C20	1.385796
C15	C23	1.388270
C15	C21	1.385396
C16	H28	1.082203
C16	C20	1.386616
C17	C21	1.387620
C17	H29	1.082134
C18	H30	1.082925
C18	C22	1.385466
C19	C23	1.383359
C19	H31	1.082406
C20	H32	1.081893
C21	H33	1.082123
C22	H34	1.082306
C23	H35	1.082522
C24	H37	1.089939
C24	H36	1.086913
C24	H38	1.090497
C25	H41	1.089967
C25	H40	1.090499
C25	H39	1.087079
C26	H42	1.087127
C26	H44	1.089935
C26	H43	1.090640
C27	H45	1.090115
C27	H46	1.087046
C27	H47	1.090348

Solvation input


CPCM Dielectric	-0.03065848Eh
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	-2950.73647291	Eh
Nuclear Repulsion	3229.63500617	Eh
Electronic Energy	-6180.37147908	Eh
One Electron Energy	-10491.03258034	Eh
Two Electron Energy	4310.66110126	Eh
Potential Energy	-5893.28488692	Eh
Kinetic Energy	2942.54841400	Eh
Virial Ratio	2.00278264
Dispersion correction	-0.022772908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82312	0.79146	-0.03166
y	6.16733	-5.07077	1.09656
z	1.43155	-0.75065	0.68090
μ [Debye]			3.28186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73647291	Eh
Final Single Point Energy	-2950.75924582
CPCM Dielectric	-0.03065848	Eh
Nuclear Repulsion	3229.63500617	Eh
Dispersion correction	-0.022772908	Eh

Report data

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