Temephos_CONF693_water

Title:	Temephos_CONF693_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391962
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_CONF693_water
S	-0.028744	-3.539299	-0.594717
S	-3.511350	2.013932	1.004756
S	6.485950	2.149752	0.607726
P	-5.107973	1.009445	0.676967
P	5.204125	1.028840	-0.266915
O	-4.943705	-0.278295	-0.290735
O	4.564538	-0.045422	0.754588
O	-6.316166	1.762544	-0.035071
O	-5.832761	0.337542	1.925055
O	3.974343	1.757199	-0.977572
O	5.712792	0.064847	-1.428005
C	-1.469023	-2.519852	-0.476285
C	1.289999	-2.424962	-0.204610
C	-3.774771	-1.012518	-0.326974
C	3.474499	-0.831863	0.401908
C	-1.722631	-1.539321	-1.432342
C	1.109217	-1.213643	0.454659
C	-2.379602	-2.741324	0.549701
C	2.577025	-2.832937	-0.548843
C	-2.870163	-0.770338	-1.349824
C	2.202042	-0.411313	0.747044
C	-3.543216	-1.989075	0.625695
C	3.672040	-2.042406	-0.240859
C	-6.068444	2.693922	-1.096826
C	-5.979684	1.061908	3.155553
C	3.373341	2.927780	-0.409233
C	6.362072	0.594526	-2.591316
H	-1.019636	-1.366128	-2.236348
H	0.122154	-0.878711	0.743934
H	-2.184235	-3.498853	1.296754
H	2.735998	-3.771505	-1.065287
H	-3.070485	-0.000506	-2.083292
H	2.058174	0.531721	1.259184
H	-4.258415	-2.166712	1.418106
H	4.667675	-2.376983	-0.499036
H	-7.041132	3.004071	-1.468216
H	-5.506665	2.232781	-1.909366
H	-5.527325	3.564743	-0.728817
H	-5.007031	1.322900	3.571375
H	-6.570171	1.966853	3.013883
H	-6.499393	0.400343	3.842719
H	2.498221	3.148824	-1.013928
H	3.061140	2.761277	0.621303
H	4.062926	3.769827	-0.447364
H	6.778217	-0.252069	-3.130124
H	5.649166	1.113184	-3.231236
H	7.168771	1.274782	-2.316708

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	1.770032
S1	C12	1.768531
S2	P4	1.914587
S3	P5	1.914293
P4	O9	1.592010
P4	O8	1.591819
P4	O6	1.619168
P5	O11	1.592531
P5	O10	1.596216
P5	O7	1.614490
O6	C14	1.380871
O7	C15	1.389625
O8	C24	1.433930
O9	C25	1.435416
O10	C26	1.433343
O11	C27	1.433673
C12	C16	1.392768
C12	C18	1.389551
C13	C17	1.390903
C13	C19	1.393333
C14	C22	1.383784
C14	C20	1.386791
C15	C21	1.383881
C15	C23	1.384769
C16	H28	1.081954
C16	C20	1.383826
C17	C21	1.386899
C17	H29	1.081736
C18	C22	1.387678
C18	H30	1.081715
C19	C23	1.385226
C19	H31	1.083004
C20	H32	1.082010
C21	H33	1.082727
C22	H34	1.082118
C23	H35	1.081613
C24	H38	1.089298
C24	H37	1.090169
C24	H36	1.086391
C25	H39	1.089531
C25	H40	1.089803
C25	H41	1.086261
C26	H44	1.089048
C26	H43	1.089586
C26	H42	1.086440
C27	H46	1.089375
C27	H47	1.090377
C27	H45	1.086376

Solvation input


CPCM Dielectric	-0.03771095Eh
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	-2950.72159044	Eh
Nuclear Repulsion	3323.76572895	Eh
Electronic Energy	-6274.48731939	Eh
One Electron Energy	-10678.73761941	Eh
Two Electron Energy	4404.25030001	Eh
Potential Energy	-5893.27549142	Eh
Kinetic Energy	2942.55390098	Eh
Virial Ratio	2.00277571
Dispersion correction	-0.023938497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.57214	5.07747	-2.49467
y	8.51558	-7.73496	0.78062
z	-4.75015	3.46768	-1.28246
μ [Debye]			7.40072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72159044	Eh
Final Single Point Energy	-2950.74552893
CPCM Dielectric	-0.03771095	Eh
Nuclear Repulsion	3323.76572895	Eh
Dispersion correction	-0.023938497	Eh

Report data

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