Temephos_CONF6_water

Title:	Temephos_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392009
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_CONF6_water
S	0.097676	-3.546745	0.426424
S	-4.002575	1.637881	2.381414
S	3.563164	1.592954	-2.308648
P	-5.158654	1.005752	0.991452
P	5.013289	1.137805	-1.143105
O	-4.454796	0.177404	-0.205426
O	4.978340	-0.353806	-0.518470
O	-5.965285	2.092797	0.155313
O	-6.316653	-0.008485	1.399915
O	6.486047	1.175810	-1.746689
O	5.196477	1.995893	0.184711
C	-1.224405	-2.383397	0.252159
C	1.522865	-2.540427	0.133546
C	-3.391979	-0.681149	-0.013139
C	3.810914	-1.055654	-0.303720
C	-2.345292	-2.544564	1.058470
C	2.445487	-2.947536	-0.821636
C	-1.201849	-1.366004	-0.697701
C	1.759440	-1.387428	0.878015
C	-3.438997	-1.704022	0.919476
C	3.597237	-2.205871	-1.040654
C	-2.276498	-0.501963	-0.815728
C	2.897386	-0.633711	0.651546
C	-5.361485	3.341665	-0.208045
C	-7.151056	0.266944	2.533723
C	6.767940	0.602311	-3.029644
C	5.179213	3.428832	0.142567
H	-2.375004	-3.325236	1.807722
H	2.263877	-3.835991	-1.411790
H	-0.343868	-1.231425	-1.342960
H	1.052637	-1.067873	1.632592
H	-4.309552	-1.858058	1.542891
H	4.315906	-2.517283	-1.787326
H	-2.254365	0.299210	-1.543205
H	3.079467	0.260904	1.233149
H	-5.091686	3.916002	0.677454
H	-6.105797	3.889400	-0.779227
H	-4.477263	3.188793	-0.826444
H	-7.697548	1.201055	2.403804
H	-7.859849	-0.553319	2.603232
H	-6.561873	0.313455	3.449025
H	6.214389	1.115029	-3.815574
H	7.833692	0.729046	-3.198094
H	6.527735	-0.461003	-3.048738
H	5.267558	3.769434	1.170382
H	6.018613	3.813665	-0.436192
H	4.244712	3.796515	-0.280348

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	1.769072
S1	C12	1.769645
S2	P4	1.915228
S3	P5	1.915336
P4	O6	1.616816
P4	O8	1.591053
P4	O9	1.592633
P5	O11	1.591530
P5	O10	1.592097
P5	O7	1.617496
O6	C14	1.379735
O7	C15	1.378982
O8	C24	1.433972
O9	C25	1.434437
O10	C26	1.433296
O11	C27	1.433663
C12	C18	1.392060
C12	C16	1.390144
C13	C19	1.392698
C13	C17	1.389007
C14	C20	1.385009
C14	C22	1.385841
C15	C23	1.387481
C15	C21	1.382653
C16	C20	1.386370
C16	H28	1.082456
C17	C21	1.387287
C17	H29	1.081950
C18	H30	1.081944
C18	C22	1.383968
C19	C23	1.383582
C19	H31	1.082161
C20	H32	1.081776
C21	H33	1.082119
C22	H34	1.082400
C23	H35	1.082475
C24	H36	1.089387
C24	H38	1.089787
C24	H37	1.086399
C25	H41	1.089531
C25	H39	1.089998
C25	H40	1.086301
C26	H43	1.086400
C26	H42	1.089488
C26	H44	1.090275
C27	H47	1.089651
C27	H46	1.089794
C27	H45	1.086378

Solvation input


CPCM Dielectric	-0.03599925Eh
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	-2950.72168695	Eh
Nuclear Repulsion	3307.87835360	Eh
Electronic Energy	-6258.60004055	Eh
One Electron Energy	-10647.88892336	Eh
Two Electron Energy	4389.28888280	Eh
Potential Energy	-5893.30113886	Eh
Kinetic Energy	2942.57945190	Eh
Virial Ratio	2.00276704
Dispersion correction	-0.023414295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18192	0.42755	0.24562
y	8.86062	-7.85961	1.00101
z	-1.47568	1.05518	-0.42050
μ [Debye]			2.82947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72168695	Eh
Final Single Point Energy	-2950.74510125
CPCM Dielectric	-0.03599925	Eh
Nuclear Repulsion	3307.8783536	Eh
Dispersion correction	-0.023414295	Eh

Report data

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