Temephos_CONF703_octanol

Title:	Temephos_CONF703_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392317
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_CONF703_octanol
S	-0.016627	-3.337512	-0.443436
S	-6.570880	1.979855	1.785145
S	3.805971	2.347114	-0.249373
P	-5.416407	0.862806	0.748833
P	5.239294	1.136667	-0.640541
O	-4.122745	0.404129	1.598152
O	5.082980	-0.369056	-0.069421
O	-4.853736	1.478781	-0.612494
O	-5.965107	-0.544084	0.246306
O	5.544827	0.830101	-2.171387
O	6.683449	1.509990	-0.087133
C	-1.211186	-2.180268	0.163277
C	1.490785	-2.418574	-0.318404
C	-3.171547	-0.457145	1.083207
C	3.885673	-1.046231	-0.164389
C	-2.243375	-2.658464	0.963087
C	2.358111	-2.405210	-1.403596
C	-1.171078	-0.830671	-0.175131
C	1.842226	-1.756912	0.856014
C	-3.235516	-1.799881	1.411387
C	3.566237	-1.726531	-1.326338
C	-2.142353	0.036159	0.296007
C	3.030638	-1.052607	0.927733
C	-4.431848	2.843932	-0.688700
C	-7.189561	-0.634398	-0.490840
C	5.558933	1.872901	-3.151737
C	6.858311	2.080124	1.214266
H	-2.278232	-3.702422	1.247562
H	2.093461	-2.913536	-2.321891
H	-0.378792	-0.442846	-0.802234
H	1.182891	-1.773978	1.714198
H	-4.036073	-2.173133	2.036808
H	4.242328	-1.725220	-2.171175
H	-2.088318	1.089183	0.051924
H	3.299781	-0.525104	1.833558
H	-3.642181	3.062510	0.031466
H	-5.270285	3.520041	-0.519220
H	-4.046232	2.993974	-1.694461
H	-7.423068	-1.692133	-0.580651
H	-8.003374	-0.132255	0.033577
H	-7.079075	-0.205103	-1.486806
H	6.341067	2.602878	-2.941189
H	5.764704	1.396285	-4.106914
H	4.594030	2.377376	-3.202629
H	7.917715	2.302407	1.315412
H	6.285978	3.001952	1.319866
H	6.563571	1.378114	1.995080

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	1.769851
S1	C12	1.770391
S2	P4	1.911687
S3	P5	1.916405
P4	O6	1.614091
P4	O8	1.596632
P4	O9	1.591523
P5	O10	1.590856
P5	O11	1.590979
P5	O7	1.617966
O6	C14	1.382656
O7	C15	1.378814
O8	C24	1.430886
O9	C25	1.432071
O10	C26	1.431334
O11	C27	1.431527
C12	C18	1.391956
C12	C16	1.390605
C13	C17	1.389271
C13	C19	1.393042
C14	C20	1.383739
C14	C22	1.386461
C15	C23	1.387031
C15	C21	1.383825
C16	H28	1.082585
C16	C20	1.386536
C17	C21	1.387855
C17	H29	1.082451
C18	H30	1.082305
C18	C22	1.384464
C19	C23	1.383298
C19	H31	1.082356
C20	H32	1.082294
C21	H33	1.082058
C22	H34	1.082292
C23	H35	1.082227
C24	H36	1.090866
C24	H38	1.087551
C24	H37	1.090332
C25	H41	1.090160
C25	H39	1.086920
C25	H40	1.090620
C26	H42	1.090381
C26	H43	1.087137
C26	H44	1.090010
C27	H45	1.087188
C27	H46	1.090176
C27	H47	1.090578

Solvation input


CPCM Dielectric	-0.03219662Eh
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	-2950.73660516	Eh
Nuclear Repulsion	3303.14047053	Eh
Electronic Energy	-6253.87707569	Eh
One Electron Energy	-10637.54029889	Eh
Two Electron Energy	4383.66322320	Eh
Potential Energy	-5893.30730117	Eh
Kinetic Energy	2942.57069601	Eh
Virial Ratio	2.00277509
Dispersion correction	-0.023680092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.32247	-2.79655	1.52591
y	5.80978	-5.57451	0.23527
z	-7.98678	6.34554	-1.64124
μ [Debye]			5.72747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73660516	Eh
Final Single Point Energy	-2950.76028525
CPCM Dielectric	-0.03219662	Eh
Nuclear Repulsion	3303.14047053	Eh
Dispersion correction	-0.023680092	Eh

Report data

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