Temephos_CONF498_water

Title:	Temephos_CONF498_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392063
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_CONF498_water
S	-0.038023	-3.961450	-0.193193
S	-2.927524	2.018138	1.231736
S	6.153302	2.163950	0.087512
P	-4.525593	1.352388	0.412333
P	4.696126	1.083285	-0.520972
O	-4.623045	-0.250699	0.216045
O	4.604355	-0.310442	0.290691
O	-4.853989	1.829147	-1.070069
O	-5.902926	1.646613	1.153893
O	3.238150	1.729428	-0.456916
O	4.732892	0.541345	-2.018079
C	-1.401966	-2.834321	-0.083777
C	1.327328	-2.838254	-0.054428
C	-3.533643	-1.085636	0.103466
C	3.505010	-1.148302	0.157782
C	-2.336403	-2.982725	0.933683
C	1.338731	-1.831067	0.907044
C	-1.555258	-1.816509	-1.021606
C	2.421913	-3.000725	-0.895387
C	-3.408125	-2.106716	1.028918
C	2.421377	-0.975607	1.005191
C	-2.615668	-0.932630	-0.926499
C	3.519811	-2.158107	-0.787425
C	-4.817656	3.218762	-1.420551
C	-6.032690	1.435671	2.565636
C	2.862304	2.657072	0.568638
C	4.832473	1.451089	-3.121566
H	-2.223140	-3.768057	1.669219
H	0.499896	-1.702138	1.578537
H	-0.841912	-1.703656	-1.827547
H	2.420945	-3.774776	-1.651950
H	-4.133482	-2.212828	1.825228
H	2.429119	-0.190505	1.750641
H	-2.733146	-0.145972	-1.660805
H	4.370965	-2.289255	-1.442182
H	-5.572382	3.782000	-0.872200
H	-5.032388	3.275236	-2.484017
H	-3.832939	3.644496	-1.228984
H	-5.376289	2.104767	3.120978
H	-7.066761	1.653876	2.817748
H	-5.811054	0.402324	2.833796
H	1.826272	2.923964	0.376529
H	2.938646	2.210134	1.559733
H	3.480429	3.553064	0.525178
H	5.669461	2.137501	-2.990508
H	5.001692	0.848469	-4.009503
H	3.910594	2.018936	-3.242673

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	1.773417
S1	C12	1.772775
S2	P4	1.915325
S3	P5	1.913492
P4	O9	1.591705
P4	O8	1.591433
P4	O6	1.617997
P5	O11	1.592602
P5	O10	1.596026
P5	O7	1.615455
O6	C14	1.377168
O7	C15	1.388609
O8	C24	1.433593
O9	C25	1.433302
O10	C26	1.433019
O11	C27	1.433609
C12	C18	1.392466
C12	C16	1.389396
C13	C19	1.389865
C13	C17	1.392474
C14	C20	1.383770
C14	C22	1.388134
C15	C21	1.386429
C15	C23	1.383236
C16	C20	1.387462
C16	H28	1.081937
C17	C21	1.383317
C17	H29	1.082206
C18	H30	1.082192
C18	C22	1.383747
C19	C23	1.388179
C19	H31	1.082379
C20	H32	1.082364
C21	H33	1.082655
C22	H34	1.082514
C23	H35	1.081836
C24	H38	1.089777
C24	H36	1.089742
C24	H37	1.086397
C25	H41	1.090339
C25	H40	1.086497
C25	H39	1.089475
C26	H43	1.089886
C26	H42	1.086968
C26	H44	1.089389
C27	H45	1.090361
C27	H46	1.086378
C27	H47	1.089485

Solvation input


CPCM Dielectric	-0.03799657Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72124433	Eh
Nuclear Repulsion	3375.27960791	Eh
Electronic Energy	-6326.00085225	Eh
One Electron Energy	-10781.76332245	Eh
Two Electron Energy	4455.76247021	Eh
Potential Energy	-5893.27337526	Eh
Kinetic Energy	2942.55213093	Eh
Virial Ratio	2.00277620
Dispersion correction	-0.024237324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.12990	7.34812	-2.78178
y	9.91573	-8.92022	0.99550
z	-2.62500	2.04320	-0.58181
μ [Debye]			7.65407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72124433	Eh
Final Single Point Energy	-2950.74548166
CPCM Dielectric	-0.03799657	Eh
Nuclear Repulsion	3375.27960791	Eh
Dispersion correction	-0.024237324	Eh

Report data

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