Temephos_CONF833_water

Title:	Temephos_CONF833_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391913
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_CONF833_water
S	-0.036356	-3.162997	-0.793613
S	-6.327014	-0.335632	-1.140260
S	7.223128	1.405575	0.897177
P	-5.500930	0.995521	-0.035533
P	5.437110	0.979977	0.359495
O	-4.350547	0.479664	0.977865
O	5.114114	-0.588756	0.566720
O	-6.438619	1.790188	0.975052
O	-4.733923	2.178972	-0.774781
O	4.226382	1.648036	1.148391
O	5.043353	1.318996	-1.149399
C	-1.278242	-2.032307	-0.235984
C	1.466764	-2.325087	-0.382048
C	-3.335975	-0.358109	0.546516
C	3.884871	-1.139543	0.234422
C	-2.439718	-2.562161	0.316868
C	1.709750	-1.867338	0.910841
C	-1.155575	-0.654701	-0.393530
C	2.448331	-2.195230	-1.356747
C	-3.478870	-1.725847	0.696754
C	2.913207	-1.257368	1.217327
C	-2.179931	0.186453	0.008508
C	3.668025	-1.607921	-1.048623
C	-7.408682	1.112971	1.784843
C	-5.302946	2.838058	-1.914170
C	4.168082	3.068943	1.333687
C	5.966333	1.110575	-2.225564
H	-2.541542	-3.630414	0.457932
H	0.959408	-1.978767	1.682629
H	-0.261936	-0.226679	-0.828213
H	2.266894	-2.543461	-2.365046
H	-4.381377	-2.138419	1.127248
H	3.103149	-0.902151	2.221456
H	-2.073393	1.257839	-0.098780
H	4.436158	-1.522181	-1.806223
H	-6.921819	0.492079	2.536398
H	-8.068699	0.496597	1.175132
H	-7.992848	1.883620	2.279473
H	-6.165353	3.437028	-1.623918
H	-4.530373	3.488739	-2.313655
H	-5.597757	2.118250	-2.677017
H	3.358223	3.259007	2.032142
H	5.100362	3.446994	1.753549
H	3.959464	3.575422	0.392049
H	6.188284	0.051799	-2.355799
H	5.485674	1.489142	-3.123039
H	6.893477	1.656693	-2.054704

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	1.769420
S1	C12	1.769658
S2	P4	1.916978
S3	P5	1.913138
P4	O8	1.591238
P4	O9	1.592276
P4	O6	1.617549
P5	O11	1.595851
P5	O10	1.592018
P5	O7	1.614990
O6	C14	1.384659
O7	C15	1.387381
O8	C24	1.433669
O9	C25	1.434011
O10	C26	1.434123
O11	C27	1.432991
C12	C16	1.391193
C12	C18	1.392001
C13	C19	1.389379
C13	C17	1.392888
C14	C20	1.383365
C14	C22	1.386520
C15	C21	1.387125
C15	C23	1.382969
C16	C20	1.386929
C16	H28	1.082327
C17	C21	1.383584
C17	H29	1.082167
C18	H30	1.082009
C18	C22	1.385092
C19	C23	1.388354
C19	H31	1.082059
C20	H32	1.081693
C21	H33	1.081911
C22	H34	1.082002
C23	H35	1.082283
C24	H36	1.089668
C24	H38	1.086190
C24	H37	1.089627
C25	H40	1.086206
C25	H39	1.089384
C25	H41	1.089483
C26	H44	1.089369
C26	H42	1.086202
C26	H43	1.090116
C27	H45	1.089601
C27	H46	1.086189
C27	H47	1.089511

Solvation input


CPCM Dielectric	-0.03763790Eh
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	-2950.72177356	Eh
Nuclear Repulsion	3287.15772127	Eh
Electronic Energy	-6237.87949482	Eh
One Electron Energy	-10605.46738006	Eh
Two Electron Energy	4367.58788524	Eh
Potential Energy	-5893.27500391	Eh
Kinetic Energy	2942.55323035	Eh
Virial Ratio	2.00277601
Dispersion correction	-0.023452747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.21330	4.97662	-1.23667
y	11.10973	-9.40834	1.70139
z	-3.41792	2.85585	-0.56208
μ [Debye]			5.53390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72177356	Eh
Final Single Point Energy	-2950.74522631
CPCM Dielectric	-0.0376379	Eh
Nuclear Repulsion	3287.15772127	Eh
Dispersion correction	-0.023452747	Eh

Report data

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