Temephos_CONF618_water

Title:	Temephos_CONF618_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391996
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_CONF618_water
S	0.017389	-3.628880	-0.627342
S	-4.885277	1.429753	-1.862613
S	6.656356	1.778668	1.030484
P	-5.043591	1.252339	0.038196
P	5.059997	1.043823	0.273655
O	-4.599934	-0.164733	0.673642
O	4.846109	-0.490070	0.733327
O	-6.498656	1.401871	0.663362
O	-4.190418	2.241650	0.948730
O	3.655284	1.673401	0.678076
O	4.955540	1.056293	-1.319462
C	-1.317696	-2.532374	-0.241233
C	1.437710	-2.659068	-0.210802
C	-3.494336	-0.906482	0.325675
C	3.703936	-1.201722	0.398301
C	-2.509316	-3.087854	0.213984
C	1.564280	-2.056536	1.038938
C	-1.231711	-1.155716	-0.418651
C	2.463849	-2.544286	-1.139882
C	-3.602363	-2.279191	0.479690
C	2.689037	-1.309265	1.338015
C	-2.307892	-0.337564	-0.116038
C	3.609895	-1.822859	-0.833562
C	-7.659219	0.888193	-0.002951
C	-4.190192	3.652338	0.689118
C	3.391613	3.069272	0.478341
C	6.086428	0.734539	-2.138214
H	-2.593899	-4.155672	0.369918
H	0.779071	-2.152777	1.777385
H	-0.319677	-0.700471	-0.780822
H	2.372930	-3.006450	-2.114024
H	-4.528780	-2.715131	0.830272
H	2.784841	-0.830092	2.303528
H	-2.196387	0.731966	-0.230623
H	4.413650	-1.750821	-1.554512
H	-7.747754	1.298569	-1.008224
H	-8.516516	1.197889	0.588231
H	-7.631401	-0.199931	-0.053592
H	-3.474043	4.094330	1.376019
H	-3.883346	3.862885	-0.335335
H	-5.175054	4.082290	0.870050
H	4.184351	3.684493	0.904691
H	3.284016	3.296155	-0.581704
H	2.457906	3.286950	0.989138
H	6.413956	-0.291912	-1.973170
H	5.763807	0.844906	-3.169774
H	6.914217	1.415837	-1.943339

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	1.769563
S1	C12	1.770270
S2	P4	1.915624
S3	P5	1.913413
P4	O9	1.592392
P4	O8	1.590725
P4	O6	1.615152
P5	O10	1.591585
P5	O11	1.596587
P5	O7	1.615510
O6	C14	1.376088
O7	C15	1.386813
O8	C24	1.433438
O9	C25	1.434378
O10	C26	1.434529
O11	C27	1.432755
C12	C16	1.391308
C12	C18	1.390704
C13	C19	1.389002
C13	C17	1.393167
C14	C20	1.385540
C14	C22	1.387958
C15	C21	1.387317
C15	C23	1.382802
C16	C20	1.385383
C16	H28	1.082453
C17	C21	1.383090
C17	H29	1.082183
C18	H30	1.081768
C18	C22	1.385320
C19	C23	1.388420
C19	H31	1.082042
C20	H32	1.082220
C21	H33	1.082128
C22	H34	1.081415
C23	H35	1.082119
C24	H37	1.086446
C24	H36	1.089413
C24	H38	1.089657
C25	H39	1.086305
C25	H41	1.089747
C25	H40	1.089949
C26	H44	1.086327
C26	H42	1.090277
C26	H43	1.089380
C27	H45	1.090007
C27	H46	1.086454
C27	H47	1.089669

Solvation input


CPCM Dielectric	-0.03792367Eh
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	-2950.72064422	Eh
Nuclear Repulsion	3316.93784034	Eh
Electronic Energy	-6267.65848457	Eh
One Electron Energy	-10664.92118308	Eh
Two Electron Energy	4397.26269851	Eh
Potential Energy	-5893.27658706	Eh
Kinetic Energy	2942.55594284	Eh
Virial Ratio	2.00277470
Dispersion correction	-0.023463285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.57324	5.01524	-1.55800
y	9.35176	-8.35523	0.99653
z	-3.54127	2.96247	-0.57881
μ [Debye]			4.92575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72064422	Eh
Final Single Point Energy	-2950.74410751
CPCM Dielectric	-0.03792367	Eh
Nuclear Repulsion	3316.93784034	Eh
Dispersion correction	-0.023463285	Eh

Report data

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