Temephos_CONF218_water

Title:	Temephos_CONF218_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392161
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_CONF218_water
S	-0.131605	-2.591925	-0.015185
S	-5.723021	1.057084	-1.845073
S	6.597825	-1.285268	0.360191
P	-6.106041	0.820968	0.017319
P	6.141952	0.480521	-0.223772
O	-4.841245	0.837104	1.025739
O	4.607172	0.940448	0.000155
O	-6.798081	-0.545327	0.449201
O	-7.036471	1.909517	0.710068
O	6.912843	1.698829	0.450460
O	6.314379	0.810210	-1.772297
C	-1.486525	-1.503058	0.321474
C	1.260835	-1.499698	-0.018310
C	-3.729255	0.050150	0.776878
C	3.524325	0.089493	-0.023541
C	-2.529103	-1.991271	1.102404
C	2.123313	-1.515406	-1.107689
C	-1.571252	-0.223622	-0.221203
C	1.544020	-0.685106	1.075282
C	-3.660999	-1.220356	1.321178
C	3.264502	-0.725754	-1.112153
C	-2.689582	0.558995	0.014369
C	2.671943	0.115829	1.071007
C	-7.861643	-1.117941	-0.321665
C	-6.872954	3.307648	0.440335
C	7.186743	1.715289	1.856610
C	7.513583	0.439937	-2.465531
H	-2.464815	-2.975215	1.548725
H	1.907549	-2.138080	-1.965819
H	-0.770417	0.169100	-0.833972
H	0.886109	-0.673173	1.934475
H	-4.468771	-1.601440	1.931885
H	3.919380	-0.734292	-1.973693
H	-2.754782	1.555592	-0.401323
H	2.894702	0.753675	1.916496
H	-8.754020	-0.494176	-0.278309
H	-8.078648	-2.085980	0.121379
H	-7.562928	-1.255665	-1.360586
H	-5.904380	3.663895	0.790800
H	-6.973643	3.515353	-0.624639
H	-7.661018	3.821906	0.983434
H	7.749279	2.624261	2.051376
H	6.264391	1.733069	2.437091
H	7.784478	0.852210	2.148445
H	7.367650	0.714199	-3.506635
H	8.376902	0.975512	-2.070834
H	7.689091	-0.633630	-2.397394

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	1.769706
S1	C12	1.770531
S2	P4	1.915975
S3	P5	1.914900
P4	O6	1.617677
P4	O9	1.590767
P4	O8	1.591290
P5	O10	1.591583
P5	O11	1.592594
P5	O7	1.617784
O6	C14	1.384829
O7	C15	1.377405
O8	C24	1.432929
O9	C25	1.433270
O10	C26	1.432672
O11	C27	1.433794
C12	C16	1.391105
C12	C18	1.392348
C13	C19	1.392730
C13	C17	1.389554
C14	C22	1.386096
C14	C20	1.383874
C15	C23	1.387546
C15	C21	1.384634
C16	C20	1.386853
C16	H28	1.082350
C17	C21	1.387762
C17	H29	1.081972
C18	C22	1.385152
C18	H30	1.082152
C19	C23	1.383375
C19	H31	1.082221
C20	H32	1.081981
C21	H33	1.082215
C22	H34	1.081784
C23	H35	1.082276
C24	H38	1.089750
C24	H36	1.089633
C24	H37	1.086498
C25	H39	1.089896
C25	H41	1.086491
C25	H40	1.089701
C26	H42	1.086559
C26	H44	1.089661
C26	H43	1.089958
C27	H46	1.089929
C27	H45	1.086468
C27	H47	1.089950

Solvation input


CPCM Dielectric	-0.03551799Eh
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	-2950.72163989	Eh
Nuclear Repulsion	3232.98805001	Eh
Electronic Energy	-6183.70968990	Eh
One Electron Energy	-10497.92788899	Eh
Two Electron Energy	4314.21819909	Eh
Potential Energy	-5893.28214689	Eh
Kinetic Energy	2942.56050700	Eh
Virial Ratio	2.00277348
Dispersion correction	-0.022896179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40953	0.35169	-0.05785
y	6.39353	-4.99735	1.39618
z	0.94311	-0.36661	0.57650
μ [Debye]			3.84224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72163989	Eh
Final Single Point Energy	-2950.74453607
CPCM Dielectric	-0.03551799	Eh
Nuclear Repulsion	3232.98805001	Eh
Dispersion correction	-0.022896179	Eh

Report data

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