Temephos_CONF495_water

Title:	Temephos_CONF495_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392065
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_CONF495_water
S	-0.165283	-3.012484	-0.742678
S	-4.522607	2.340162	-0.471670
S	6.448241	-0.839357	-1.465609
P	-5.604736	1.175262	0.594031
P	5.741371	0.511115	-0.304454
O	-4.836674	-0.041221	1.335516
O	4.667750	0.023874	0.802867
O	-6.769818	0.374684	-0.136445
O	-6.375742	1.825072	1.825836
O	6.713309	1.203540	0.745970
O	5.040874	1.748054	-1.032942
C	-1.524230	-2.062379	-0.124166
C	1.242551	-2.057903	-0.256000
C	-3.748089	-0.700783	0.808303
C	3.533627	-0.667298	0.418259
C	-2.640321	-1.904452	-0.936579
C	1.265924	-0.668701	-0.343151
C	-1.533203	-1.540726	1.167027
C	2.376857	-2.742950	0.167563
C	-3.762916	-1.236819	-0.468706
C	2.407701	0.031062	0.008539
C	-2.635047	-0.840557	1.624946
C	3.533138	-2.048723	0.489144
C	-7.622079	1.020017	-1.090856
C	-5.761864	2.850918	2.616905
C	7.969579	1.741947	0.313972
C	4.632955	1.721432	-2.405767
H	-2.643620	-2.299186	-1.944137
H	0.394179	-0.121726	-0.677117
H	-0.676920	-1.664669	1.816866
H	2.365087	-3.821676	0.254277
H	-4.632103	-1.144146	-1.106290
H	2.417702	1.112145	-0.038150
H	-2.637954	-0.418815	2.621686
H	4.415874	-2.579576	0.819743
H	-8.193056	1.824895	-0.628861
H	-8.306735	0.259955	-1.456465
H	-7.043576	1.414932	-1.925232
H	-4.821156	2.510917	3.049502
H	-5.586053	3.745968	2.021520
H	-6.459517	3.081831	3.417054
H	8.439763	2.172485	1.193551
H	8.611438	0.959431	-0.090060
H	7.831093	2.522472	-0.434241
H	3.833603	0.999898	-2.568319
H	4.266576	2.718786	-2.633478
H	5.471767	1.487990	-3.059332

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	1.769202
S1	C12	1.769744
S2	P4	1.914083
S3	P5	1.916173
P4	O9	1.591869
P4	O8	1.591206
P4	O6	1.618502
P5	O10	1.589813
P5	O11	1.597313
P5	O7	1.617475
O6	C14	1.377677
O7	C15	1.382706
O8	C24	1.433075
O9	C25	1.433526
O10	C26	1.433429
O11	C27	1.432395
C12	C16	1.389466
C12	C18	1.392617
C13	C19	1.391167
C13	C17	1.392129
C14	C22	1.387554
C14	C20	1.385029
C15	C23	1.383243
C15	C21	1.386826
C16	H28	1.082127
C16	C20	1.387393
C17	C21	1.384561
C17	H29	1.081968
C18	C22	1.383469
C18	H30	1.082069
C19	C23	1.386489
C19	H31	1.082270
C20	H32	1.081937
C21	H33	1.082137
C22	H34	1.082296
C23	H35	1.081815
C24	H37	1.086332
C24	H38	1.089407
C24	H36	1.089625
C25	H40	1.089269
C25	H39	1.089804
C25	H41	1.086406
C26	H44	1.090055
C26	H42	1.086322
C26	H43	1.089750
C27	H47	1.088691
C27	H46	1.086647
C27	H45	1.089035

Solvation input


CPCM Dielectric	-0.03622801Eh
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	-2950.72037582	Eh
Nuclear Repulsion	3271.68613810	Eh
Electronic Energy	-6222.40651392	Eh
One Electron Energy	-10574.90250030	Eh
Two Electron Energy	4352.49598639	Eh
Potential Energy	-5893.29226193	Eh
Kinetic Energy	2942.57188611	Eh
Virial Ratio	2.00276917
Dispersion correction	-0.023566966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.16799	2.09226	-1.07573
y	10.97163	-9.19136	1.78027
z	-1.49238	1.62495	0.13257
μ [Debye]			5.29775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72037582	Eh
Final Single Point Energy	-2950.74394278
CPCM Dielectric	-0.03622801	Eh
Nuclear Repulsion	3271.6861381	Eh
Dispersion correction	-0.023566966	Eh

Report data

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