Temephos_CONF786_octanol

Title:	Temephos_CONF786_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392289
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_CONF786_octanol
S	-0.049332	-2.894711	-1.215722
S	-6.329609	-0.191800	-1.176466
S	4.383982	2.248653	0.804354
P	-5.800157	0.662307	0.448604
P	5.585849	0.881277	0.206437
O	-4.198683	0.888783	0.632166
O	5.148939	-0.650058	0.487225
O	-6.272978	-0.119162	1.747140
O	-6.310827	2.142070	0.732659
O	5.956704	0.922417	-1.346008
O	7.003900	0.752980	0.911515
C	-1.254146	-1.742230	-0.620247
C	1.471837	-2.151130	-0.698615
C	-3.250216	-0.013595	0.218869
C	3.920835	-1.124979	0.078034
C	-1.209249	-0.396477	-0.975303
C	1.632532	-1.616482	0.577109
C	-2.303469	-2.210720	0.160010
C	2.549709	-2.175354	-1.576403
C	-2.201242	0.469511	-0.550785
C	2.852382	-1.087521	0.961541
C	-3.308419	-1.350465	0.577783
C	3.781882	-1.670086	-1.186877
C	-5.957832	0.313282	3.078886
C	-6.174995	3.173895	-0.250798
C	5.181950	1.630012	-2.318703
C	7.814702	1.913546	1.119550
H	-0.402350	-0.018035	-1.589561
H	0.806611	-1.605562	1.276701
H	-2.343703	-3.251468	0.453892
H	2.435261	-2.582933	-2.572777
H	-2.168364	1.515435	-0.827955
H	2.977944	-0.671552	1.952513
H	-4.111171	-1.732073	1.195446
H	4.622250	-1.701968	-1.868494
H	-4.894672	0.523030	3.196618
H	-6.229487	-0.505778	3.739704
H	-6.537274	1.195900	3.347407
H	-5.125834	3.390682	-0.454160
H	-6.675749	2.898122	-1.179173
H	-6.648676	4.061115	0.161253
H	5.747007	1.592063	-3.246567
H	4.210914	1.159878	-2.470198
H	5.037249	2.669871	-2.028878
H	8.717215	1.573740	1.620951
H	8.088252	2.382686	0.173804
H	7.305590	2.640528	1.752502

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	1.770386
S1	C12	1.770418
S2	P4	1.910673
S3	P5	1.916170
P4	O6	1.627792
P4	O9	1.590965
P4	O8	1.587592
P5	O11	1.588856
P5	O10	1.596656
P5	O7	1.617009
O6	C14	1.372840
O7	C15	1.378850
O8	C24	1.435225
O9	C25	1.431887
O10	C26	1.430759
O11	C27	1.430941
C12	C16	1.392527
C12	C18	1.389015
C13	C19	1.390290
C13	C17	1.392531
C14	C22	1.385434
C14	C20	1.387842
C15	C21	1.386932
C15	C23	1.384359
C16	H28	1.082413
C16	C20	1.383546
C17	C21	1.384060
C17	H29	1.082448
C18	C22	1.387263
C18	H30	1.082193
C19	C23	1.387543
C19	H31	1.082580
C20	H32	1.082525
C21	H33	1.082045
C22	H34	1.082378
C23	H35	1.082514
C24	H38	1.089436
C24	H36	1.090029
C24	H37	1.086893
C25	H41	1.086885
C25	H39	1.090455
C25	H40	1.090269
C26	H42	1.087042
C26	H44	1.089148
C26	H43	1.089444
C27	H46	1.090577
C27	H47	1.090104
C27	H45	1.086923

Solvation input


CPCM Dielectric	-0.03366308Eh
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	-2950.73536172	Eh
Nuclear Repulsion	3283.06332546	Eh
Electronic Energy	-6233.79868718	Eh
One Electron Energy	-10597.24111695	Eh
Two Electron Energy	4363.44242977	Eh
Potential Energy	-5893.29689713	Eh
Kinetic Energy	2942.56153540	Eh
Virial Ratio	2.00277779
Dispersion correction	-0.024069290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.85237	-3.57850	1.27387
y	11.36294	-9.47294	1.89000
z	1.76727	-1.25628	0.51099
μ [Debye]			5.93713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73536172	Eh
Final Single Point Energy	-2950.75943101
CPCM Dielectric	-0.03366308	Eh
Nuclear Repulsion	3283.06332546	Eh
Dispersion correction	-0.024069290	Eh

Report data

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