Temephos_CONF6_octanol

Title:	Temephos_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392370
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_CONF6_octanol
S	0.098087	-3.577300	0.408075
S	-3.975755	1.638474	2.388507
S	3.532141	1.609896	-2.286321
P	-5.129723	1.012551	0.994098
P	4.987352	1.150662	-1.129065
O	-4.429546	0.178849	-0.200539
O	4.955407	-0.340314	-0.503786
O	-5.925659	2.105704	0.156047
O	-6.296194	0.006668	1.396938
O	6.456660	1.187843	-1.741923
O	5.180596	2.007914	0.197172
C	-1.224003	-2.412731	0.234948
C	1.520506	-2.561510	0.130355
C	-3.379718	-0.689934	-0.016800
C	3.797851	-1.052001	-0.294479
C	-2.325791	-2.540453	1.072307
C	2.455049	-2.960627	-0.816626
C	-1.217211	-1.421772	-0.742956
C	1.740960	-1.404739	0.873992
C	-3.413584	-1.690870	0.940326
C	3.600406	-2.207393	-1.028613
C	-2.284238	-0.548089	-0.854720
C	2.872528	-0.639582	0.653885
C	-5.316103	3.349671	-0.206676
C	-7.136827	0.285915	2.522794
C	6.729828	0.619230	-3.026507
C	5.160749	3.439294	0.156560
H	-2.344603	-3.301802	1.841865
H	2.287102	-3.851735	-1.407409
H	-0.375100	-1.313999	-1.414095
H	1.026221	-1.090727	1.623726
H	-4.269012	-1.820842	1.590028
H	4.327253	-2.513456	-1.770053
H	-2.271531	0.234628	-1.602737
H	3.040549	0.257620	1.236182
H	-5.030849	3.919102	0.677842
H	-6.061797	3.907656	-0.767254
H	-4.439567	3.194144	-0.836277
H	-7.685749	1.218316	2.385949
H	-7.845194	-0.535537	2.592776
H	-6.554977	0.338179	3.443157
H	6.171301	1.132779	-3.809218
H	7.794930	0.746993	-3.202735
H	6.491393	-0.445105	-3.049168
H	5.254210	3.779817	1.184651
H	5.996363	3.828391	-0.425997
H	4.223246	3.807967	-0.260307

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	1.769812
S1	C12	1.770343
S2	P4	1.915150
S3	P5	1.915144
P4	O6	1.616312
P4	O8	1.590857
P4	O9	1.592085
P5	O11	1.590952
P5	O10	1.592433
P5	O7	1.617097
O6	C14	1.375021
O7	C15	1.374861
O8	C24	1.431985
O9	C25	1.432548
O10	C26	1.431118
O11	C27	1.432094
C12	C18	1.392244
C12	C16	1.389755
C13	C19	1.392737
C13	C17	1.389042
C14	C20	1.385319
C14	C22	1.386473
C15	C23	1.387698
C15	C21	1.383065
C16	C20	1.386544
C16	H28	1.082694
C17	C21	1.387135
C17	H29	1.082268
C18	H30	1.082217
C18	C22	1.383604
C19	C23	1.383603
C19	H31	1.082385
C20	H32	1.082018
C21	H33	1.082458
C22	H34	1.082745
C23	H35	1.082715
C24	H36	1.089951
C24	H38	1.090368
C24	H37	1.087039
C25	H41	1.090114
C25	H39	1.090602
C25	H40	1.086952
C26	H43	1.087116
C26	H42	1.090102
C26	H44	1.090951
C27	H47	1.090234
C27	H46	1.090422
C27	H45	1.087043

Solvation input


CPCM Dielectric	-0.03125380Eh
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	-2950.73661643	Eh
Nuclear Repulsion	3310.00040048	Eh
Electronic Energy	-6260.73701692	Eh
One Electron Energy	-10651.94148209	Eh
Two Electron Energy	4391.20446517	Eh
Potential Energy	-5893.31685885	Eh
Kinetic Energy	2942.58024241	Eh
Virial Ratio	2.00277184
Dispersion correction	-0.023404652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19628	0.39766	0.20137
y	8.89759	-7.89463	1.00296
z	-1.54165	1.12858	-0.41307
μ [Debye]			2.80418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73661643	Eh
Final Single Point Energy	-2950.76002109
CPCM Dielectric	-0.0312538	Eh
Nuclear Repulsion	3310.00040048	Eh
Dispersion correction	-0.023404652	Eh

Report data

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