Temephos_CONF231_octanol

Title:	Temephos_CONF231_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392515
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_CONF231_octanol
S	-0.145853	-2.931928	-0.596532
S	-6.638544	-0.903630	0.635128
S	5.732542	0.731221	-2.485594
P	-5.773129	0.768651	0.989450
P	5.771881	0.925627	-0.581190
O	-4.421056	1.081411	0.156870
O	5.041438	-0.229453	0.279914
O	-5.270037	1.024584	2.476901
O	-6.593982	2.096599	0.680295
O	7.201308	0.941644	0.117440
O	5.086920	2.214885	0.051791
C	-1.382704	-1.688156	-0.360886
C	1.363741	-2.047703	-0.329585
C	-3.426212	0.140043	0.002619
C	3.815438	-0.791274	0.027752
C	-1.418269	-0.899679	0.786478
C	2.404805	-2.708734	0.314349
C	-2.377820	-1.552231	-1.321903
C	1.564147	-0.752177	-0.793486
C	-2.433294	0.024439	0.965532
C	3.633475	-2.089977	0.476614
C	-3.412012	-0.646558	-1.135466
C	2.778155	-0.112954	-0.599651
C	-6.004747	0.559890	3.614440
C	-7.322653	2.242927	-0.543244
C	8.262131	0.086715	-0.321814
C	5.285168	3.512329	-0.521828
H	-0.652518	-0.999996	1.544925
H	2.264817	-3.712527	0.695224
H	-2.350745	-2.149741	-2.223909
H	0.770801	-0.220191	-1.302371
H	-2.449938	0.647709	1.850121
H	4.442604	-2.610620	0.972647
H	-4.186233	-0.540326	-1.883855
H	2.889972	0.905350	-0.946367
H	-5.409733	0.811493	4.488625
H	-6.147786	-0.519642	3.575332
H	-6.973880	1.053567	3.687151
H	-7.782855	3.227319	-0.514269
H	-6.661513	2.184028	-1.408636
H	-8.101330	1.484830	-0.629172
H	9.116144	0.303292	0.314814
H	7.994929	-0.964925	-0.214333
H	8.526051	0.290977	-1.359328
H	4.917967	3.546943	-1.547515
H	4.715255	4.209505	0.086989
H	6.337067	3.798605	-0.501630

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	1.769743
S1	C12	1.769830
S2	P4	1.915988
S3	P5	1.914705
P4	O9	1.591484
P4	O8	1.590947
P4	O6	1.618366
P5	O11	1.591233
P5	O10	1.591101
P5	O7	1.615319
O6	C14	1.378289
O7	C15	1.371971
O8	C24	1.431689
O9	C25	1.431580
O10	C26	1.431500
O11	C27	1.432376
C12	C18	1.390067
C12	C16	1.392625
C13	C19	1.390595
C13	C17	1.391196
C14	C20	1.387967
C14	C22	1.383539
C15	C21	1.386080
C15	C23	1.389140
C16	C20	1.384316
C16	H28	1.082442
C17	C21	1.385215
C17	H29	1.082711
C18	H30	1.082297
C18	C22	1.387283
C19	C23	1.385638
C19	H31	1.082299
C20	H32	1.082239
C21	H33	1.082501
C22	H34	1.082030
C23	H35	1.081507
C24	H36	1.086989
C24	H38	1.090056
C24	H37	1.089669
C25	H40	1.090632
C25	H39	1.087039
C25	H41	1.090153
C26	H42	1.086986
C26	H44	1.089868
C26	H43	1.090365
C27	H47	1.090346
C27	H46	1.086974
C27	H45	1.089986

Solvation input


CPCM Dielectric	-0.03073955Eh
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	-2950.73630740	Eh
Nuclear Repulsion	3247.74713393	Eh
Electronic Energy	-6198.48344133	Eh
One Electron Energy	-10527.09670169	Eh
Two Electron Energy	4328.61326036	Eh
Potential Energy	-5893.29213760	Eh
Kinetic Energy	2942.55583020	Eh
Virial Ratio	2.00278006
Dispersion correction	-0.022845758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22143	-0.76644	0.45499
y	8.86830	-7.18189	1.68641
z	4.07479	-3.05883	1.01596
μ [Debye]			5.13617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7363074	Eh
Final Single Point Energy	-2950.75915316
CPCM Dielectric	-0.03073955	Eh
Nuclear Repulsion	3247.74713393	Eh
Dispersion correction	-0.022845758	Eh

Report data

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