Temephos_CONF181_octanol

Title:	Temephos_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392544
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_CONF181_octanol
S	0.092265	-3.695834	-0.301544
S	-5.326501	0.860381	-1.497299
S	3.257623	2.307511	-0.610204
P	-5.050124	1.094943	0.383193
P	4.881439	1.384460	-0.208522
O	-4.408489	-0.152230	1.184144
O	4.864147	-0.217079	-0.500996
O	-6.336170	1.377894	1.276227
O	-4.068114	2.256518	0.850991
O	6.206965	1.784393	-0.994622
O	5.326760	1.544162	1.306214
C	-1.215196	-2.577598	0.120248
C	1.498954	-2.621359	-0.340727
C	-3.347774	-0.921935	0.774666
C	3.735464	-0.994343	-0.425422
C	-2.275592	-3.063877	0.878677
C	1.899646	-1.923104	0.795914
C	-1.239658	-1.257286	-0.314302
C	2.237731	-2.511640	-1.512060
C	-3.347463	-2.243738	1.191156
C	3.010390	-1.099132	0.754414
C	-2.291965	-0.422213	0.024405
C	3.361687	-1.699515	-1.556050
C	-7.580748	0.715348	1.029830
C	-4.126094	3.556991	0.253864
C	6.217441	1.867359	-2.423812
C	6.520731	0.949161	1.836071
H	-2.271617	-4.085337	1.237787
H	1.340571	-2.012811	1.718283
H	-0.431556	-0.857074	-0.912607
H	1.932009	-3.046290	-2.401964
H	-4.170583	-2.626770	1.780820
H	3.316259	-0.560716	1.642780
H	-2.262048	0.608129	-0.302906
H	3.934470	-1.606645	-2.469886
H	-7.493391	-0.360570	1.183051
H	-7.936262	0.911064	0.018308
H	-8.292471	1.120076	1.744812
H	-5.090927	4.032220	0.432712
H	-3.345135	4.148588	0.724492
H	-3.939340	3.505043	-0.818791
H	5.472873	2.579958	-2.779916
H	7.207761	2.212449	-2.709315
H	6.033537	0.893081	-2.878132
H	6.606903	-0.102174	1.561478
H	7.404405	1.489729	1.498900
H	6.448178	1.024708	2.917979

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	1.770538
S1	C12	1.771388
S2	P4	1.915112
S3	P5	1.910537
P4	O8	1.591064
P4	O9	1.591363
P4	O6	1.615134
P5	O11	1.586897
P5	O10	1.592143
P5	O7	1.628118
O6	C14	1.373038
O7	C15	1.372507
O8	C24	1.431312
O9	C25	1.432184
O10	C26	1.431634
O11	C27	1.435389
C12	C16	1.391446
C12	C18	1.390200
C13	C17	1.392863
C13	C19	1.389191
C14	C22	1.388289
C14	C20	1.385867
C15	C21	1.388786
C15	C23	1.383942
C16	C20	1.385344
C16	H28	1.082754
C17	C21	1.383620
C17	H29	1.082302
C18	H30	1.082205
C18	C22	1.385431
C19	C23	1.387357
C19	H31	1.082241
C20	H32	1.082563
C21	H33	1.082886
C22	H34	1.081495
C23	H35	1.082498
C24	H38	1.086993
C24	H37	1.089895
C24	H36	1.090279
C25	H39	1.090290
C25	H41	1.090030
C25	H40	1.086911
C26	H43	1.086891
C26	H42	1.090408
C26	H44	1.090617
C27	H45	1.090015
C27	H47	1.086967
C27	H46	1.089393

Solvation input


CPCM Dielectric	-0.03295374Eh
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	-2950.73595190	Eh
Nuclear Repulsion	3318.09459035	Eh
Electronic Energy	-6268.83054225	Eh
One Electron Energy	-10668.03382713	Eh
Two Electron Energy	4399.20328489	Eh
Potential Energy	-5893.28744869	Eh
Kinetic Energy	2942.55149679	Eh
Virial Ratio	2.00278141
Dispersion correction	-0.023674758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.49228	-3.00598	1.48629
y	4.65778	-4.59679	0.06098
z	1.35178	-0.77274	0.57904
μ [Debye]			4.05739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7359519	Eh
Final Single Point Energy	-2950.75962666
CPCM Dielectric	-0.03295374	Eh
Nuclear Repulsion	3318.09459035	Eh
Dispersion correction	-0.023674758	Eh

Report data

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