Temephos_CONF160_water

Title:	Temephos_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392191
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_CONF160_water
S	0.111542	-3.447902	0.340393
S	-4.067730	1.662219	-1.194108
S	4.653594	1.714272	1.682293
P	-5.259019	0.975096	0.138342
P	5.335966	1.204856	-0.028717
O	-5.050242	-0.580212	0.534825
O	4.256389	0.540885	-1.046019
O	-6.816604	0.994783	-0.190077
O	-5.227330	1.643229	1.583100
O	5.927914	2.338952	-0.975295
O	6.541649	0.176153	0.065953
C	-1.402058	-2.533977	0.383874
C	1.308016	-2.201294	-0.041391
C	-3.819785	-1.201503	0.486138
C	3.301675	-0.377381	-0.669359
C	-2.445451	-2.919677	-0.447796
C	2.605994	-2.390624	0.422175
C	-1.580278	-1.478725	1.275325
C	1.018131	-1.090616	-0.828969
C	-3.662159	-2.254546	-0.395597
C	3.609372	-1.490080	0.098568
C	-2.785673	-0.801073	1.321271
C	2.009110	-0.170135	-1.125898
C	-7.293891	0.662219	-1.500503
C	-5.244677	3.071442	1.723871
C	5.191265	3.541172	-1.234323
C	7.181152	-0.382816	-1.095122
H	-2.312339	-3.731360	-1.150542
H	2.849422	-3.243707	1.043028
H	-0.777370	-1.177494	1.935435
H	0.018605	-0.927261	-1.210011
H	-4.476190	-2.549052	-1.044878
H	4.615547	-1.673364	0.452438
H	-2.920115	0.015081	2.019119
H	1.779276	0.699256	-1.728463
H	-6.906797	1.358207	-2.244117
H	-8.376756	0.740727	-1.463652
H	-7.016980	-0.355664	-1.775408
H	-4.388529	3.522826	1.222606
H	-6.166307	3.495092	1.325013
H	-5.187477	3.277811	2.789061
H	4.253528	3.326558	-1.746489
H	4.986537	4.077828	-0.308353
H	5.816237	4.155839	-1.875860
H	6.454724	-0.763526	-1.812669
H	7.820440	0.356873	-1.576043
H	7.792414	-1.208702	-0.741876

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	1.769559
S1	C12	1.768653
S2	P4	1.914871
S3	P5	1.911202
P4	O9	1.592084
P4	O8	1.591954
P4	O6	1.618570
P5	O7	1.625191
P5	O10	1.591410
P5	O11	1.587723
O6	C14	1.379274
O7	C15	1.377158
O8	C24	1.433743
O9	C25	1.435239
O10	C26	1.433555
O11	C27	1.438578
C12	C18	1.392840
C12	C16	1.388923
C13	C17	1.391218
C13	C19	1.392091
C14	C22	1.388229
C14	C20	1.382462
C15	C23	1.386399
C15	C21	1.386538
C16	C20	1.387625
C16	H28	1.081850
C17	H29	1.082805
C17	C21	1.386531
C18	C22	1.383582
C18	H30	1.082195
C19	H31	1.082095
C19	C23	1.384735
C20	H32	1.082103
C21	H33	1.082222
C22	H34	1.082208
C23	H35	1.082474
C24	H36	1.089588
C24	H37	1.086332
C24	H38	1.090109
C25	H40	1.089940
C25	H39	1.089956
C25	H41	1.086503
C26	H44	1.086267
C26	H42	1.089827
C26	H43	1.089648
C27	H45	1.089730
C27	H47	1.086514
C27	H46	1.089548

Solvation input


CPCM Dielectric	-0.03831527Eh
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	-2950.72223430	Eh
Nuclear Repulsion	3303.79795484	Eh
Electronic Energy	-6254.52018914	Eh
One Electron Energy	-10639.37403090	Eh
Two Electron Energy	4384.85384176	Eh
Potential Energy	-5893.26964458	Eh
Kinetic Energy	2942.54741028	Eh
Virial Ratio	2.00277815
Dispersion correction	-0.023828779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83322	1.06512	-0.76810
y	6.50183	-6.03029	0.47154
z	-7.59942	5.73342	-1.86600
μ [Debye]			5.26728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7222343	Eh
Final Single Point Energy	-2950.74606308
CPCM Dielectric	-0.03831527	Eh
Nuclear Repulsion	3303.79795484	Eh
Dispersion correction	-0.023828779	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License