Temephos_CONF2_water

Title:	Temephos_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392171
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_CONF2_water
S	-0.015675	-3.454553	-0.323955
S	-4.910711	1.485677	-1.547200
S	4.165884	1.757238	1.187490
P	-5.447655	0.989159	0.222837
P	5.324059	1.051502	-0.164879
O	-4.313419	0.323993	1.160449
O	5.098564	-0.505382	-0.543599
O	-6.612880	-0.086621	0.369918
O	-5.966472	2.147029	1.183634
O	5.263180	1.707938	-1.614057
O	6.889281	1.065074	0.125866
C	-1.254286	-2.253416	0.067257
C	1.472192	-2.498616	-0.354718
C	-3.319814	-0.531611	0.739209
C	3.871930	-1.131374	-0.474711
C	-1.023425	-1.189698	0.935068
C	2.544909	-2.902476	0.430288
C	-2.526383	-2.440727	-0.462507
C	1.609406	-1.401254	-1.201231
C	-2.050308	-0.318476	1.255158
C	3.751871	-2.220630	0.368407
C	-3.567250	-1.591028	-0.118142
C	2.805130	-0.706995	-1.255585
C	-7.823931	0.052812	-0.386800
C	-5.328572	3.430750	1.205195
C	5.301751	3.133511	-1.771825
C	7.400977	0.717845	1.419102
H	-0.043135	-1.028968	1.364229
H	2.444564	-3.745900	1.100506
H	-2.720482	-3.255147	-1.148586
H	0.783634	-1.083031	-1.824121
H	-1.869330	0.512506	1.924550
H	4.589285	-2.533312	0.978320
H	-4.554783	-1.775079	-0.519691
H	2.907331	0.137516	-1.924525
H	-8.369360	0.948558	-0.090496
H	-8.428340	-0.823124	-0.169509
H	-7.614720	0.090492	-1.455701
H	-5.864982	4.030083	1.935444
H	-4.284586	3.348011	1.507371
H	-5.387933	3.912049	0.229618
H	6.251685	3.540550	-1.426626
H	5.192531	3.330274	-2.834523
H	4.483127	3.608315	-1.231494
H	7.147881	-0.309798	1.680013
H	8.481249	0.816270	1.360520
H	7.018393	1.392682	2.184083

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	1.768759
S1	C12	1.769162
S2	P4	1.915168
S3	P5	1.915290
P4	O6	1.614947
P4	O9	1.591529
P4	O8	1.592697
P5	O11	1.592054
P5	O10	1.592084
P5	O7	1.618074
O6	C14	1.377226
O7	C15	1.378856
O8	C24	1.434820
O9	C25	1.433639
O10	C26	1.434795
O11	C27	1.433478
C12	C16	1.392081
C12	C18	1.390671
C13	C17	1.389266
C13	C19	1.392701
C14	C20	1.386822
C14	C22	1.385150
C15	C23	1.388497
C15	C21	1.382657
C16	C20	1.384187
C16	H28	1.082119
C17	C21	1.387624
C17	H29	1.081954
C18	C22	1.387076
C18	H30	1.082432
C19	C23	1.383729
C19	H31	1.082200
C20	H32	1.082298
C21	H33	1.082140
C22	H34	1.081822
C23	H35	1.082185
C24	H36	1.089793
C24	H38	1.089834
C24	H37	1.086181
C25	H40	1.089983
C25	H39	1.086370
C25	H41	1.089460
C26	H42	1.089595
C26	H44	1.089744
C26	H43	1.086265
C27	H47	1.089482
C27	H46	1.086327
C27	H45	1.090038

Solvation input


CPCM Dielectric	-0.03582125Eh
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	-2950.72175882	Eh
Nuclear Repulsion	3284.12457088	Eh
Electronic Energy	-6234.84632970	Eh
One Electron Energy	-10600.27605772	Eh
Two Electron Energy	4365.42972802	Eh
Potential Energy	-5893.28159179	Eh
Kinetic Energy	2942.55983297	Eh
Virial Ratio	2.00277375
Dispersion correction	-0.023093797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.28699	0.15709	0.44408
y	8.68825	-7.68070	1.00755
z	1.61883	-1.18880	0.43003
μ [Debye]			3.00459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72175882	Eh
Final Single Point Energy	-2950.74485262
CPCM Dielectric	-0.03582125	Eh
Nuclear Repulsion	3284.12457088	Eh
Dispersion correction	-0.023093797	Eh

Report data

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