Temephos_CONF5_water

Title:	Temephos_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392062
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_CONF5_water
S	0.097181	-3.474758	0.425412
S	-4.086094	1.739390	2.221001
S	3.687899	1.670418	-2.219823
P	-5.267833	0.964419	0.928291
P	5.133063	1.126822	-1.086921
O	-4.566768	0.103531	-0.247593
O	5.040278	-0.377027	-0.498337
O	-6.164592	1.955814	0.063528
O	-6.352365	-0.079170	1.451461
O	6.598437	1.117958	-1.709821
O	5.373519	1.940719	0.258905
C	-1.240391	-2.329708	0.251298
C	1.525032	-2.476369	0.121553
C	-3.465468	-0.703848	-0.037219
C	3.849751	-1.043240	-0.299048
C	-2.374733	-2.546863	1.026506
C	2.430564	-2.885981	-0.849336
C	-1.229409	-1.287522	-0.671170
C	1.794597	-1.343475	0.885533
C	-3.495089	-1.744937	0.875929
C	3.599766	-2.170014	-1.060653
C	-2.334595	-0.462653	-0.800956
C	2.951321	-0.615590	0.668070
C	-5.655290	3.229685	-0.354901
C	-7.123898	0.204421	2.626850
C	6.832408	0.589733	-3.021518
C	5.423817	3.373317	0.252342
H	-2.395461	-3.345483	1.757012
H	2.223354	-3.757909	-1.455478
H	-0.360116	-1.104882	-1.289014
H	1.102705	-1.023879	1.653714
H	-4.375536	-1.943490	1.472207
H	4.306768	-2.485978	-1.816561
H	-2.322805	0.353937	-1.511306
H	3.161908	0.259817	1.268927
H	-4.755140	3.119378	-0.959177
H	-5.440461	3.862873	0.505048
H	-6.434130	3.690767	-0.955661
H	-6.480115	0.307109	3.499690
H	-7.715760	1.110934	2.501527
H	-7.791856	-0.640346	2.769171
H	6.510371	-0.449368	-3.094018
H	6.319059	1.183697	-3.776721
H	7.904519	0.642147	-3.189225
H	4.494622	3.794798	-0.130014
H	5.560753	3.682292	1.284837
H	6.261709	3.733843	-0.343924

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	1.768578
S1	C12	1.769337
S2	P4	1.915251
S3	P5	1.915062
P4	O6	1.617196
P4	O8	1.592123
P4	O9	1.593422
P5	O11	1.591067
P5	O10	1.592295
P5	O7	1.617591
O6	C14	1.381658
O7	C15	1.378735
O8	C24	1.434301
O9	C25	1.434303
O10	C26	1.433288
O11	C27	1.433496
C12	C18	1.391840
C12	C16	1.390984
C13	C19	1.392760
C13	C17	1.389387
C14	C20	1.385129
C14	C22	1.385764
C15	C23	1.387580
C15	C21	1.382807
C16	C20	1.385986
C16	H28	1.082526
C17	C21	1.387190
C17	H29	1.081944
C18	H30	1.082016
C18	C22	1.385168
C19	C23	1.383878
C19	H31	1.082108
C20	H32	1.081738
C21	H33	1.082165
C22	H34	1.082384
C23	H35	1.082457
C24	H37	1.089307
C24	H36	1.089765
C24	H38	1.086325
C25	H39	1.089427
C25	H40	1.089850
C25	H41	1.086303
C26	H44	1.086414
C26	H43	1.089336
C26	H42	1.090273
C27	H47	1.089759
C27	H46	1.086399
C27	H45	1.089608

Solvation input


CPCM Dielectric	-0.03627399Eh
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	-2950.72180456	Eh
Nuclear Repulsion	3295.40126348	Eh
Electronic Energy	-6246.12306803	Eh
One Electron Energy	-10622.95395501	Eh
Two Electron Energy	4376.83088697	Eh
Potential Energy	-5893.28586119	Eh
Kinetic Energy	2942.56405663	Eh
Virial Ratio	2.00277233
Dispersion correction	-0.023286624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18117	0.45149	0.27032
y	8.45256	-7.56075	0.89181
z	-1.26428	0.88511	-0.37917
μ [Debye]			2.55723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72180456	Eh
Final Single Point Energy	-2950.74509118
CPCM Dielectric	-0.03627399	Eh
Nuclear Repulsion	3295.40126348	Eh
Dispersion correction	-0.023286624	Eh

Report data

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