Temephos_CONF118_octanol

Title:	Temephos_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392594
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_CONF118_octanol
S	0.006272	-3.600075	0.795303
S	-3.514953	2.183875	-0.155649
S	5.069741	1.423648	1.440214
P	-5.043575	1.078689	0.175480
P	5.005415	1.225570	-0.463516
O	-4.904463	-0.479600	-0.238911
O	4.480147	-0.191869	-1.033345
O	-6.398683	1.453069	-0.570641
O	-5.531943	0.941969	1.683571
O	4.069367	2.217091	-1.284019
O	6.383143	1.346255	-1.249694
C	-1.443385	-2.638979	0.472350
C	1.299868	-2.519667	0.253797
C	-3.750118	-1.189284	0.012569
C	3.415770	-0.917408	-0.561078
C	-2.363453	-2.449897	1.495338
C	2.440478	-3.091444	-0.300221
C	-1.696317	-2.113266	-0.792616
C	1.234872	-1.138762	0.404247
C	-3.528448	-1.731382	1.266022
C	3.504179	-2.294253	-0.689609
C	-2.840491	-1.370090	-1.019114
C	2.279081	-0.333068	-0.019540
C	-6.404745	1.806224	-1.958609
C	-5.495606	2.057881	2.580633
C	4.068877	3.622344	-1.006113
C	7.601476	0.832937	-0.698652
H	-2.172211	-2.849969	2.482547
H	2.507189	-4.163445	-0.436522
H	-0.993091	-2.266615	-1.601000
H	0.362493	-0.670136	0.840385
H	-4.247296	-1.595120	2.063129
H	4.391535	-2.743605	-1.116674
H	-3.033494	-0.946420	-1.996086
H	2.180077	0.739422	0.078586
H	-5.750770	2.656458	-2.151162
H	-7.427359	2.077949	-2.205616
H	-6.098435	0.964575	-2.580042
H	-4.478036	2.425158	2.706602
H	-6.133940	2.868617	2.230634
H	-5.868389	1.697295	3.535005
H	3.353489	4.072315	-1.688991
H	3.758286	3.818639	0.019810
H	5.051717	4.060260	-1.179055
H	7.851153	1.336218	0.234709
H	7.538624	-0.241438	-0.526331
H	8.378155	1.030851	-1.432162

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	1.770283
S1	C12	1.769042
S2	P4	1.915142
S3	P5	1.915088
P4	O9	1.591080
P4	O8	1.591595
P4	O6	1.618436
P5	O10	1.591391
P5	O11	1.590841
P5	O7	1.615470
O6	C14	1.378189
O7	C15	1.371984
O8	C24	1.432205
O9	C25	1.432236
O10	C26	1.432469
O11	C27	1.432298
C12	C16	1.388806
C12	C18	1.393014
C13	C17	1.390991
C13	C19	1.390596
C14	C20	1.383529
C14	C22	1.387257
C15	C21	1.385655
C15	C23	1.388084
C16	H28	1.082226
C16	C20	1.387827
C17	H29	1.082689
C17	C21	1.385134
C18	C22	1.383021
C18	H30	1.082371
C19	H31	1.082068
C19	C23	1.385320
C20	H32	1.081984
C21	H33	1.082452
C22	H34	1.082230
C23	H35	1.081511
C24	H37	1.086548
C24	H36	1.089797
C24	H38	1.090127
C25	H39	1.089132
C25	H40	1.089616
C25	H41	1.086193
C26	H43	1.089732
C26	H44	1.089795
C26	H42	1.086543
C27	H45	1.089400
C27	H47	1.086479
C27	H46	1.089920

Solvation input


CPCM Dielectric	-0.03049330Eh
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	-2950.73615505	Eh
Nuclear Repulsion	3316.90291538	Eh
Electronic Energy	-6267.63907042	Eh
One Electron Energy	-10665.67367298	Eh
Two Electron Energy	4398.03460255	Eh
Potential Energy	-5893.32198579	Eh
Kinetic Energy	2942.58583074	Eh
Virial Ratio	2.00276978
Dispersion correction	-0.023225311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72494	0.26019	-0.46474
y	9.28399	-8.31553	0.96847
z	-2.58573	1.77205	-0.81368
μ [Debye]			3.42529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73615505	Eh
Final Single Point Energy	-2950.75938036
CPCM Dielectric	-0.0304933	Eh
Nuclear Repulsion	3316.90291538	Eh
Dispersion correction	-0.023225311	Eh

Report data

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