Temephos_CONF11_octanol

Title:	Temephos_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392600
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_CONF11_octanol
S	0.086352	-3.557188	0.449923
S	-4.078171	1.660633	-1.313999
S	4.475940	1.812986	1.356234
P	-5.187753	1.028662	0.114287
P	5.274259	1.137001	-0.248636
O	-4.982084	-0.517482	0.543032
O	4.340230	0.209438	-1.187507
O	-6.763417	1.067611	-0.105980
O	-5.048866	1.738092	1.532334
O	5.786200	2.206864	-1.311432
O	6.552979	0.200229	-0.104650
C	-1.393389	-2.585271	0.448255
C	1.319534	-2.369678	-0.002317
C	-3.771223	-1.167651	0.508706
C	3.357625	-0.642087	-0.744544
C	-2.501088	-3.048407	-0.251431
C	1.123299	-1.459158	-1.037438
C	-1.488362	-1.408773	1.186785
C	2.546362	-2.409479	0.649695
C	-3.694618	-2.341728	-0.219187
C	2.132775	-0.583021	-1.394101
C	-2.671151	-0.691002	1.210109
C	3.574294	-1.556817	0.273055
C	-7.349118	0.723033	-1.365283
C	-5.043135	3.165968	1.644011
C	5.008367	3.369792	-1.616342
C	7.626446	0.555393	0.774570
H	-2.437854	-3.958011	-0.834457
H	0.178999	-1.420078	-1.565052
H	-0.637833	-1.043784	1.748055
H	2.711469	-3.105359	1.462237
H	-4.557197	-2.700269	-0.766111
H	1.976191	0.132229	-2.191482
H	-2.733321	0.217232	1.795322
H	4.529335	-1.622069	0.777844
H	-8.418080	0.893967	-1.266666
H	-7.175034	-0.325931	-1.607422
H	-6.957645	1.350451	-2.166154
H	-4.250011	3.604772	1.037918
H	-6.003579	3.587483	1.346586
H	-4.861480	3.394654	2.691001
H	5.581951	3.946137	-2.337660
H	4.048217	3.099872	-2.057539
H	4.840494	3.974156	-0.724809
H	8.103324	1.484429	0.461278
H	7.275991	0.654978	1.802159
H	8.351083	-0.253005	0.720789

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	1.770717
S1	C12	1.770384
S2	P4	1.915871
S3	P5	1.915692
P4	O9	1.591678
P4	O8	1.591462
P4	O6	1.617617
P5	O11	1.591665
P5	O10	1.592553
P5	O7	1.616868
O6	C14	1.374803
O7	C15	1.373617
O8	C24	1.430952
O9	C25	1.432248
O10	C26	1.431920
O11	C27	1.432306
C12	C18	1.392334
C12	C16	1.389623
C13	C19	1.389896
C13	C17	1.392491
C14	C22	1.388999
C14	C20	1.383529
C15	C21	1.387685
C15	C23	1.385346
C16	C20	1.387425
C16	H28	1.082265
C17	H29	1.082408
C17	C21	1.383426
C18	C22	1.383737
C18	H30	1.082423
C19	C23	1.387636
C19	H31	1.082467
C20	H32	1.082460
C21	H33	1.082551
C22	H34	1.082233
C23	H35	1.082207
C24	H38	1.090091
C24	H36	1.087025
C24	H37	1.090533
C25	H39	1.090387
C25	H41	1.086961
C25	H40	1.090224
C26	H44	1.090077
C26	H42	1.086955
C26	H43	1.090596
C27	H46	1.090264
C27	H45	1.090263
C27	H47	1.086968

Solvation input


CPCM Dielectric	-0.03108901Eh
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	-2950.73674837	Eh
Nuclear Repulsion	3297.11992321	Eh
Electronic Energy	-6247.85667158	Eh
One Electron Energy	-10626.12662538	Eh
Two Electron Energy	4378.26995380	Eh
Potential Energy	-5893.28596637	Eh
Kinetic Energy	2942.54921800	Eh
Virial Ratio	2.00278246
Dispersion correction	-0.023117321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54582	0.21025	-0.33556
y	9.12046	-8.09888	1.02159
z	-1.49457	1.13521	-0.35936
μ [Debye]			2.88175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73674837	Eh
Final Single Point Energy	-2950.75986569
CPCM Dielectric	-0.03108901	Eh
Nuclear Repulsion	3297.11992321	Eh
Dispersion correction	-0.023117321	Eh

Report data

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