Temephos_CONF177_octanol

Title:	Temephos_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392547
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_CONF177_octanol
S	0.092694	-3.694567	-0.275809
S	-5.317600	0.881855	-1.501248
S	3.256152	2.319882	-0.617377
P	-5.049079	1.101794	0.382282
P	4.877387	1.394925	-0.209692
O	-4.423750	-0.156972	1.178614
O	4.858571	-0.206846	-0.500678
O	-6.338034	1.390280	1.268978
O	-4.057457	2.249647	0.862193
O	6.206184	1.792953	-0.991032
O	5.318028	1.556388	1.306237
C	-1.215516	-2.576883	0.145627
C	1.497941	-2.618013	-0.321380
C	-3.355451	-0.922967	0.782930
C	3.731804	-0.986172	-0.417571
C	-2.248508	-3.043647	0.952091
C	1.873150	-1.878258	0.797515
C	-1.268907	-1.275949	-0.341676
C	2.260660	-2.546528	-1.480368
C	-3.324318	-2.225245	1.256474
C	2.982136	-1.052351	0.749993
C	-2.323789	-0.440815	-0.011953
C	3.383216	-1.732575	-1.529633
C	-7.582147	0.726537	1.021598
C	-4.079567	3.548866	0.259962
C	6.231910	1.849950	-2.421285
C	6.525835	0.986399	1.832618
H	-2.220783	-4.048650	1.353913
H	1.295306	-1.936276	1.710818
H	-0.481371	-0.891619	-0.976797
H	1.975278	-3.112919	-2.357341
H	-4.126603	-2.593587	1.883064
H	3.266810	-0.483126	1.625955
H	-2.316194	0.573792	-0.385839
H	3.974421	-1.670310	-2.434291
H	-7.911204	0.877350	-0.006591
H	-8.308544	1.168256	1.698976
H	-7.505420	-0.341616	1.226221
H	-3.259896	4.109283	0.702078
H	-3.930277	3.485738	-0.818047
H	-5.018303	4.063074	0.467385
H	6.099939	0.859318	-2.857728
H	5.459913	2.519853	-2.801402
H	7.208664	2.235821	-2.701347
H	6.636221	-0.061373	1.552851
H	7.396481	1.548997	1.497756
H	6.452129	1.055022	2.914904

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	1.770809
S1	C12	1.771508
S2	P4	1.915245
S3	P5	1.910538
P4	O8	1.590867
P4	O9	1.590973
P4	O6	1.615448
P5	O11	1.586908
P5	O10	1.592049
P5	O7	1.628096
O6	C14	1.372799
O7	C15	1.372538
O8	C24	1.431632
O9	C25	1.432181
O10	C26	1.431619
O11	C27	1.435535
C12	C16	1.391160
C12	C18	1.390232
C13	C17	1.392819
C13	C19	1.389282
C14	C22	1.388753
C14	C20	1.386052
C15	C21	1.389096
C15	C23	1.383948
C16	C20	1.385568
C16	H28	1.082710
C17	C21	1.383557
C17	H29	1.082309
C18	H30	1.082267
C18	C22	1.385259
C19	C23	1.387472
C19	H31	1.082277
C20	H32	1.082567
C21	H33	1.082758
C22	H34	1.081331
C23	H35	1.082500
C24	H37	1.087019
C24	H36	1.090044
C24	H38	1.090279
C25	H41	1.090257
C25	H40	1.090127
C25	H39	1.086920
C26	H44	1.086913
C26	H43	1.090522
C26	H42	1.090528
C27	H45	1.090083
C27	H47	1.086961
C27	H46	1.089345

Solvation input


CPCM Dielectric	-0.03270822Eh
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	-2950.73571762	Eh
Nuclear Repulsion	3318.01460297	Eh
Electronic Energy	-6268.75032060	Eh
One Electron Energy	-10667.86914875	Eh
Two Electron Energy	4399.11882815	Eh
Potential Energy	-5893.28363568	Eh
Kinetic Energy	2942.54791806	Eh
Virial Ratio	2.00278255
Dispersion correction	-0.023603424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.68865	-3.20244	1.48621
y	4.61832	-4.55065	0.06767
z	1.35110	-0.76598	0.58512
μ [Debye]			4.06352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73571762	Eh
Final Single Point Energy	-2950.75932105
CPCM Dielectric	-0.03270822	Eh
Nuclear Repulsion	3318.01460297	Eh
Dispersion correction	-0.023603424	Eh

Report data

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