Temephos_CONF564_octanol

Title:	Temephos_CONF564_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392386
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_CONF564_octanol
S	-0.004756	-2.535926	-0.919207
S	-6.855761	-0.825746	-0.075559
S	6.890610	-0.942768	-0.760410
P	-6.045086	0.835272	0.423012
P	6.067696	0.631567	-0.038781
O	-4.529031	0.765590	0.980132
O	4.787571	0.403320	0.923853
O	-6.736913	1.653469	1.598960
O	-5.884497	1.952023	-0.700124
O	6.882429	1.502690	1.009832
O	5.579123	1.712236	-1.105343
C	-1.347171	-1.524189	-0.358550
C	1.402066	-1.620932	-0.348988
C	-3.513113	-0.012851	0.488337
C	3.676847	-0.275957	0.470675
C	-1.530863	-1.262198	0.997020
C	1.492040	-0.240505	-0.505301
C	-2.260599	-1.029751	-1.279622
C	2.460745	-2.319925	0.220430
C	-2.606401	-0.503299	1.419977
C	2.625875	0.435973	-0.088042
C	-3.349802	-0.276123	-0.862598
C	3.607461	-1.650257	0.621004
C	-7.252584	0.994640	2.760760
C	-6.948334	2.226322	-1.619603
C	8.258864	1.821098	0.782558
C	5.388825	1.426718	-2.492939
H	-0.834488	-1.650532	1.729158
H	0.678109	0.316854	-0.950698
H	-2.125274	-1.217951	-2.336716
H	2.396305	-3.391182	0.362532
H	-2.747670	-0.296380	2.473151
H	2.689076	1.511229	-0.196383
H	-4.032590	0.114597	-1.604921
H	4.426622	-2.194501	1.071894
H	-7.660529	1.772544	3.400850
H	-6.465358	0.466676	3.299494
H	-8.043855	0.294460	2.494135
H	-7.198380	1.341383	-2.204458
H	-7.837868	2.583212	-1.100253
H	-6.587611	3.005882	-2.285509
H	8.581202	2.418748	1.631297
H	8.866850	0.918014	0.728769
H	8.387966	2.401807	-0.131290
H	5.244330	2.384346	-2.986242
H	6.260439	0.932196	-2.919625
H	4.508951	0.804275	-2.650086

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	1.772431
S1	C12	1.772012
S2	P4	1.914353
S3	P5	1.917411
P4	O8	1.590888
P4	O6	1.616682
P4	O9	1.591966
P5	O10	1.588154
P5	O11	1.595025
P5	O7	1.617863
O6	C14	1.371103
O7	C15	1.378585
O8	C24	1.431695
O9	C25	1.432631
O10	C26	1.430947
O11	C27	1.429390
C12	C18	1.388234
C12	C16	1.392822
C13	C19	1.390550
C13	C17	1.392159
C14	C20	1.389467
C14	C22	1.386004
C15	C23	1.384238
C15	C21	1.386921
C16	C20	1.382607
C16	H28	1.082482
C17	C21	1.384669
C17	H29	1.082364
C18	H30	1.082211
C18	C22	1.388606
C19	C23	1.387037
C19	H31	1.082560
C20	H32	1.082565
C21	H33	1.082547
C22	H34	1.081621
C23	H35	1.081909
C24	H38	1.089702
C24	H36	1.086862
C24	H37	1.090278
C25	H41	1.086860
C25	H40	1.090122
C25	H39	1.089814
C26	H44	1.090417
C26	H42	1.086943
C26	H43	1.090000
C27	H46	1.089185
C27	H45	1.086866
C27	H47	1.089178

Solvation input


CPCM Dielectric	-0.03097615Eh
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	-2950.73480690	Eh
Nuclear Repulsion	3238.90082444	Eh
Electronic Energy	-6189.63563134	Eh
One Electron Energy	-10509.12657733	Eh
Two Electron Energy	4319.49094599	Eh
Potential Energy	-5893.30331936	Eh
Kinetic Energy	2942.56851246	Eh
Virial Ratio	2.00277523
Dispersion correction	-0.023304234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52971	1.01745	-0.51226
y	10.59786	-8.29231	2.30555
z	-2.26436	2.09064	-0.17372
μ [Debye]			6.01936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7348069	Eh
Final Single Point Energy	-2950.75811114
CPCM Dielectric	-0.03097615	Eh
Nuclear Repulsion	3238.90082444	Eh
Dispersion correction	-0.023304234	Eh

Report data

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