Temephos_CONF175_water

Title:	Temephos_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392184
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_CONF175_water
S	-0.156675	-2.731331	-0.700590
S	-5.142759	2.336047	-0.702867
S	6.383595	-1.019381	-1.530934
P	-5.929782	1.122950	0.552178
P	5.931448	0.478520	-0.425074
O	-4.915985	0.125843	1.321335
O	4.771067	0.233665	0.675976
O	-7.002356	0.079362	0.009027
O	-6.696276	1.757795	1.794901
O	7.081997	1.081057	0.494329
O	5.372092	1.780676	-1.148939
C	-1.520499	-1.769307	-0.115175
C	1.263608	-1.789728	-0.227067
C	-3.800387	-0.474600	0.786049
C	3.607631	-0.443721	0.355953
C	-2.624770	-1.629041	-0.946987
C	1.331679	-0.408031	-0.382878
C	-1.563866	-1.247592	1.175461
C	2.375426	-2.487710	0.234220
C	-3.775041	-0.996389	-0.496726
C	2.502117	0.269197	-0.082119
C	-2.693288	-0.581728	1.617438
C	3.556494	-1.817278	0.514039
C	-8.023351	0.487181	-0.912370
C	-6.131843	2.859355	2.519812
C	7.998956	0.226936	1.190214
C	5.992324	2.291143	-2.336447
H	-2.601856	-2.020028	-1.955747
H	0.475922	0.148330	-0.742155
H	-0.718067	-1.354977	1.841947
H	2.327734	-3.559587	0.376936
H	-4.631498	-0.929398	-1.153914
H	2.552168	1.344253	-0.194458
H	-2.726165	-0.169580	2.617714
H	4.421178	-2.361195	0.869781
H	-8.683337	1.229593	-0.464564
H	-8.597152	-0.403866	-1.150662
H	-7.586179	0.889895	-1.825209
H	-5.173517	2.589804	2.963110
H	-6.002920	3.726442	1.873165
H	-6.835415	3.101664	3.310981
H	8.687867	0.879357	1.719400
H	7.479478	-0.404960	1.910307
H	8.556610	-0.397479	0.493131
H	5.364071	3.104101	-2.689105
H	6.989346	2.673578	-2.120923
H	6.055059	1.523602	-3.107254

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	1.768628
S1	C12	1.768677
S2	P4	1.914719
S3	P5	1.916004
P4	O8	1.592013
P4	O6	1.616666
P4	O9	1.592137
P5	O7	1.618255
P5	O10	1.591262
P5	O11	1.591374
O6	C14	1.375362
O7	C15	1.383781
O8	C24	1.434475
O9	C25	1.434404
O10	C26	1.433385
O11	C27	1.433680
C12	C18	1.392770
C12	C16	1.389604
C13	C17	1.392120
C13	C19	1.391439
C14	C22	1.388651
C14	C20	1.385070
C15	C23	1.383570
C15	C21	1.386478
C16	C20	1.387843
C16	H28	1.082124
C17	H29	1.082099
C17	C21	1.385287
C18	C22	1.383587
C18	H30	1.082179
C19	C23	1.386614
C19	H31	1.082387
C20	H32	1.081620
C21	H33	1.082068
C22	H34	1.082358
C23	H35	1.081701
C24	H38	1.089299
C24	H36	1.089627
C24	H37	1.086276
C25	H40	1.089318
C25	H39	1.089752
C25	H41	1.086129
C26	H42	1.086411
C26	H44	1.089402
C26	H43	1.089809
C27	H46	1.089385
C27	H47	1.089586
C27	H45	1.086264

Solvation input


CPCM Dielectric	-0.03520415Eh
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	-2950.72114573	Eh
Nuclear Repulsion	3238.40732825	Eh
Electronic Energy	-6189.12847399	Eh
One Electron Energy	-10508.71751434	Eh
Two Electron Energy	4319.58904036	Eh
Potential Energy	-5893.27286382	Eh
Kinetic Energy	2942.55171809	Eh
Virial Ratio	2.00277631
Dispersion correction	-0.022780971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43640	0.07096	-0.36544
y	7.53116	-6.37772	1.15345
z	2.52057	-1.43151	1.08906
μ [Debye]			4.13777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72114573	Eh
Final Single Point Energy	-2950.7439267
CPCM Dielectric	-0.03520415	Eh
Nuclear Repulsion	3238.40732825	Eh
Dispersion correction	-0.022780971	Eh

Report data

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