Temephos_CONF142_water

Title:	Temephos_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392206
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_CONF142_water
S	0.209115	-3.816676	0.350402
S	-4.252511	1.675304	2.761676
S	3.048000	2.288748	-1.280003
P	-4.739500	1.230798	0.961445
P	4.656675	1.268932	-1.075144
O	-4.558680	-0.311436	0.513508
O	4.575091	-0.288070	-1.511410
O	-3.968999	1.966635	-0.219293
O	-6.263248	1.448694	0.560622
O	5.927809	1.728406	-1.914464
O	5.259321	1.131509	0.390963
C	-1.172037	-2.708201	0.391531
C	1.498605	-2.739521	-0.209196
C	-3.402158	-1.055169	0.511232
C	3.544583	-1.096087	-1.067166
C	-2.425028	-3.192820	0.030823
C	1.386979	-2.061459	-1.420776
C	-1.051266	-1.392234	0.822465
C	2.650518	-2.605655	0.555217
C	-3.539476	-2.373694	0.103123
C	2.403041	-1.224079	-1.845123
C	-2.156208	-0.556905	0.869344
C	3.683576	-1.784703	0.124565
C	-3.515711	3.321736	-0.098323
C	-7.327374	1.075569	1.446829
C	5.796611	2.190384	-3.265429
C	5.184348	2.205785	1.337439
H	-2.541391	-4.211450	-0.316262
H	0.501069	-2.175298	-2.031678
H	-0.089505	-0.995905	1.120736
H	2.743889	-3.127868	1.498083
H	-4.511708	-2.754489	-0.181528
H	2.316302	-0.686937	-2.780011
H	-2.017199	0.463437	1.199122
H	4.581756	-1.682735	0.718874
H	-2.937587	3.533000	-0.993336
H	-2.881778	3.446481	0.778494
H	-4.357061	4.010972	-0.041318
H	-7.360170	-0.004712	1.584515
H	-7.220266	1.563845	2.414927
H	-8.249896	1.405512	0.977880
H	5.451480	1.391366	-3.921120
H	5.109484	3.033865	-3.325748
H	6.786008	2.510187	-3.579712
H	5.730558	3.080351	0.985900
H	4.148661	2.478046	1.536348
H	5.642937	1.841095	2.252122

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	1.770931
S1	C12	1.771437
S2	P4	1.917179
S3	P5	1.915679
P4	O8	1.590368
P4	O9	1.590580
P4	O6	1.616115
P5	O11	1.591080
P5	O10	1.591024
P5	O7	1.619024
O6	C14	1.375023
O7	C15	1.382820
O8	C24	1.434016
O9	C25	1.434207
O10	C26	1.433786
O11	C27	1.433704
C12	C16	1.391026
C12	C18	1.389985
C13	C19	1.388939
C13	C17	1.392894
C14	C22	1.388849
C14	C20	1.387053
C15	C23	1.383378
C15	C21	1.387342
C16	H28	1.082412
C16	C20	1.384987
C17	H29	1.082126
C17	C21	1.383350
C18	C22	1.385954
C18	H30	1.082140
C19	H31	1.081860
C19	C23	1.388032
C20	H32	1.082250
C21	H33	1.081693
C22	H34	1.081284
C23	H35	1.081817
C24	H37	1.089147
C24	H36	1.086236
C24	H38	1.089112
C25	H40	1.089541
C25	H41	1.086196
C25	H39	1.089514
C26	H44	1.086257
C26	H43	1.089606
C26	H42	1.089714
C27	H45	1.089399
C27	H47	1.086254
C27	H46	1.089192

Solvation input


CPCM Dielectric	-0.03384811Eh
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	-2950.71943873	Eh
Nuclear Repulsion	3340.22258928	Eh
Electronic Energy	-6290.94202800	Eh
One Electron Energy	-10712.34539445	Eh
Two Electron Energy	4421.40336645	Eh
Potential Energy	-5893.28276924	Eh
Kinetic Energy	2942.56333051	Eh
Virial Ratio	2.00277177
Dispersion correction	-0.023164086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88722	-0.49519	0.39203
y	9.49643	-8.45811	1.03833
z	-1.87126	1.14440	-0.72685
μ [Debye]			3.37220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71943873	Eh
Final Single Point Energy	-2950.74260281
CPCM Dielectric	-0.03384811	Eh
Nuclear Repulsion	3340.22258928	Eh
Dispersion correction	-0.023164086	Eh

Report data

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