Temephos_CONF881_water

Title:	Temephos_CONF881_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391900
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_CONF881_water
S	-0.037282	-3.249321	-0.635670
S	-3.879141	2.378361	1.014404
S	6.684204	2.204704	0.545067
P	-5.245476	1.082623	0.674984
P	5.460350	1.000416	-0.299483
O	-4.947707	-0.448637	1.108479
O	4.350041	0.474790	0.747567
O	-5.651263	0.851035	-0.852681
O	-6.576478	1.373616	1.490736
O	4.664051	1.549241	-1.569550
O	6.016073	-0.380420	-0.863782
C	-1.483383	-2.381022	-0.098887
C	1.251143	-2.105053	-0.230208
C	-3.794783	-1.089618	0.693191
C	3.331493	-0.389387	0.374125
C	-2.599085	-2.376880	-0.927046
C	2.425748	-2.600245	0.324472
C	-1.541102	-1.753806	1.143491
C	1.130839	-0.742683	-0.491102
C	-3.765262	-1.738630	-0.528589
C	3.477970	-1.743696	0.613697
C	-2.690624	-1.088726	1.532387
C	2.165081	0.120815	-0.174478
C	-5.752878	1.937361	-1.779601
C	-7.708079	0.486554	1.469775
C	4.199159	2.902216	-1.641045
C	7.040271	-0.400249	-1.866756
H	-2.563739	-2.859942	-1.894723
H	2.525901	-3.655244	0.543567
H	-0.685889	-1.764856	1.806427
H	0.226719	-0.343561	-0.931429
H	-4.634017	-1.746960	-1.172733
H	4.388952	-2.128389	1.052682
H	-2.734030	-0.589048	2.490949
H	2.055654	1.183352	-0.349268
H	-6.565582	2.609941	-1.507990
H	-5.962595	1.496312	-2.749973
H	-4.819077	2.495803	-1.831581
H	-7.935374	0.140143	0.462192
H	-7.534166	-0.368434	2.121026
H	-8.553497	1.056260	1.845429
H	5.020667	3.604645	-1.506454
H	3.773583	3.031574	-2.631994
H	3.430590	3.095671	-0.893336
H	6.645865	-0.079095	-2.830264
H	7.879638	0.236604	-1.585305
H	7.383778	-1.427915	-1.943610

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	1.770251
S1	C12	1.770109
S2	P4	1.913378
S3	P5	1.913477
P4	O9	1.587984
P4	O8	1.597516
P4	O6	1.619056
P5	O7	1.614120
P5	O10	1.596362
P5	O11	1.591845
O6	C14	1.382951
O7	C15	1.386975
O8	C24	1.431646
O9	C25	1.437998
O10	C26	1.432403
O11	C27	1.433643
C12	C16	1.389480
C12	C18	1.392923
C13	C17	1.390173
C13	C19	1.392333
C14	C22	1.386873
C14	C20	1.383775
C15	C21	1.383114
C15	C23	1.386286
C16	H28	1.082126
C16	C20	1.387840
C17	H29	1.082153
C17	C21	1.387263
C18	C22	1.383825
C18	H30	1.082125
C19	H31	1.081952
C19	C23	1.384029
C20	H32	1.081539
C21	H33	1.081936
C22	H34	1.081852
C23	H35	1.082363
C24	H38	1.089286
C24	H36	1.089323
C24	H37	1.086337
C25	H40	1.088751
C25	H39	1.089443
C25	H41	1.086468
C26	H44	1.089583
C26	H43	1.086199
C26	H42	1.089218
C27	H45	1.089515
C27	H47	1.086279
C27	H46	1.090566

Solvation input


CPCM Dielectric	-0.03973753Eh
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	-2950.72124130	Eh
Nuclear Repulsion	3301.75783899	Eh
Electronic Energy	-6252.47908029	Eh
One Electron Energy	-10634.86350580	Eh
Two Electron Energy	4382.38442551	Eh
Potential Energy	-5893.27932883	Eh
Kinetic Energy	2942.55808752	Eh
Virial Ratio	2.00277417
Dispersion correction	-0.023966726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.44467	5.97859	-2.46609
y	1.51589	-2.29856	-0.78267
z	-11.57734	9.06504	-2.51230
μ [Debye]			9.16662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7212413	Eh
Final Single Point Energy	-2950.74520803
CPCM Dielectric	-0.03973753	Eh
Nuclear Repulsion	3301.75783899	Eh
Dispersion correction	-0.023966726	Eh

Report data

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