Temephos_CONF543_octanol

Title:	Temephos_CONF543_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392395
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_CONF543_octanol
S	-0.139191	-3.747234	0.196021
S	-3.269241	2.261352	0.804640
S	6.761833	1.413678	-1.340494
P	-4.905682	1.283125	0.618019
P	5.080982	1.041191	-0.504388
O	-4.805455	-0.133099	-0.157848
O	4.787315	-0.542338	-0.462989
O	-6.094191	1.975089	-0.184995
O	-5.641852	0.834062	1.955329
O	4.912517	1.422507	1.031941
O	3.788785	1.718299	-1.147883
C	-1.491374	-2.607769	0.100629
C	1.269769	-2.698615	-0.028797
C	-3.695923	-0.944772	-0.052521
C	3.585037	-1.191988	-0.306916
C	-1.625227	-1.722179	-0.966058
C	1.409871	-1.491729	0.648287
C	-2.474533	-2.658354	1.081664
C	2.300441	-3.143149	-0.849192
C	-2.718529	-0.876737	-1.034639
C	2.557913	-0.728863	0.505340
C	-3.586289	-1.831133	1.003840
C	3.458445	-2.394868	-0.984030
C	-5.850563	2.629164	-1.435174
C	-5.763160	1.731870	3.064255
C	5.179744	2.751720	1.494662
C	3.604264	1.769160	-2.566562
H	-0.872818	-1.682965	-1.743373
H	0.623556	-1.134219	1.300705
H	-2.376134	-3.337858	1.918394
H	2.205937	-4.074350	-1.393003
H	-2.821182	-0.181901	-1.858231
H	2.640943	0.196065	1.058539
H	-4.354060	-1.878099	1.765423
H	4.261768	-2.745160	-1.619501
H	-5.153703	3.458790	-1.314913
H	-6.808404	3.012313	-1.777639
H	-5.460483	1.932465	-2.178368
H	-6.292757	1.190096	3.843621
H	-4.782726	2.029884	3.435372
H	-6.335865	2.619671	2.794444
H	4.434394	3.454117	1.121161
H	5.129009	2.720531	2.579864
H	6.174289	3.081352	1.192160
H	4.394832	2.350190	-3.041326
H	3.577465	0.769609	-3.002138
H	2.647424	2.255958	-2.737138

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	1.770682
S1	C12	1.770841
S2	P4	1.915645
S3	P5	1.913917
P4	O9	1.591227
P4	O8	1.592545
P4	O6	1.617932
P5	O10	1.591882
P5	O11	1.594470
P5	O7	1.611061
O6	C14	1.378756
O7	C15	1.375455
O8	C24	1.431823
O9	C25	1.431954
O10	C26	1.432595
O11	C27	1.431532
C12	C18	1.389817
C12	C16	1.392841
C13	C17	1.390915
C13	C19	1.390303
C14	C22	1.383313
C14	C20	1.387258
C15	C21	1.388967
C15	C23	1.386156
C16	C20	1.383757
C16	H28	1.082532
C17	C21	1.385785
C17	H29	1.082476
C18	H30	1.082370
C18	C22	1.387931
C19	C23	1.385308
C19	H31	1.082496
C20	H32	1.082423
C21	H33	1.080932
C22	H34	1.082445
C23	H35	1.082523
C24	H36	1.090117
C24	H38	1.090820
C24	H37	1.086989
C25	H40	1.089858
C25	H41	1.090403
C25	H39	1.086924
C26	H43	1.086835
C26	H44	1.090543
C26	H42	1.090143
C27	H46	1.090663
C27	H47	1.087019
C27	H45	1.089952

Solvation input


CPCM Dielectric	-0.03140652Eh
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	-2950.73513695	Eh
Nuclear Repulsion	3322.69900260	Eh
Electronic Energy	-6273.43413955	Eh
One Electron Energy	-10676.40160584	Eh
Two Electron Energy	4402.96746629	Eh
Potential Energy	-5893.27996993	Eh
Kinetic Energy	2942.54483298	Eh
Virial Ratio	2.00278341
Dispersion correction	-0.023576416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.21835	6.79380	-2.42455
y	10.91113	-9.61982	1.29131
z	0.04251	-0.08901	-0.04651
μ [Debye]			6.98328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73513695	Eh
Final Single Point Energy	-2950.75871337
CPCM Dielectric	-0.03140652	Eh
Nuclear Repulsion	3322.6990026	Eh
Dispersion correction	-0.023576416	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License