Temephos_CONF522_water

Title:	Temephos_CONF522_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392047
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_CONF522_water
S	-0.300779	-3.180470	-0.979292
S	-4.860143	2.334557	-0.626241
S	4.847431	1.375327	-2.232216
P	-5.336322	1.226799	0.864298
P	5.321590	0.787309	-0.470810
O	-4.125080	0.492300	1.643824
O	5.035012	-0.769720	-0.131516
O	-6.287279	-0.013296	0.566588
O	-6.069370	1.934272	2.087197
O	6.854377	0.889020	-0.056281
O	4.592705	1.493705	0.754851
C	-1.409956	-2.041785	-0.201306
C	1.277395	-2.429860	-0.702253
C	-3.239359	-0.344120	0.987812
C	3.780639	-1.319779	-0.330968
C	-1.235671	-0.662515	-0.277718
C	1.651468	-1.956152	0.553029
C	-2.513542	-2.561266	0.466786
C	2.177664	-2.369078	-1.759292
C	-2.142096	0.189486	0.330326
C	2.895765	-1.378607	0.735364
C	-3.443109	-1.711377	1.047181
C	3.440286	-1.823868	-1.573439
C	-7.376237	0.093677	-0.360872
C	-5.609157	3.187152	2.610581
C	7.897070	0.522190	-0.969192
C	4.357142	2.908191	0.764604
H	-0.387208	-0.241422	-0.800404
H	0.969009	-2.018110	1.390508
H	-2.653795	-3.631608	0.544880
H	1.896918	-2.733336	-2.738928
H	-1.993469	1.259978	0.291193
H	3.182669	-0.998671	1.707040
H	-4.298736	-2.117014	1.570667
H	4.141818	-1.780697	-2.395254
H	-7.023029	0.403945	-1.343047
H	-8.126011	0.798422	-0.003580
H	-7.819498	-0.895050	-0.432161
H	-4.635197	3.076106	3.085650
H	-5.548860	3.942094	1.827599
H	-6.336621	3.499034	3.354348
H	7.854934	-0.540065	-1.206171
H	7.834457	1.103173	-1.888306
H	8.836256	0.739771	-0.469624
H	3.801901	3.121501	1.673240
H	5.295503	3.461001	0.778706
H	3.767152	3.211946	-0.098954

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	1.769406
S1	C12	1.769785
S2	P4	1.917180
S3	P5	1.916545
P4	O6	1.616866
P4	O9	1.591653
P4	O8	1.590844
P5	O11	1.591387
P5	O10	1.591105
P5	O7	1.619131
O6	C14	1.383637
O7	C15	1.384123
O8	C24	1.434383
O9	C25	1.433679
O10	C26	1.433590
O11	C27	1.434000
C12	C18	1.390723
C12	C16	1.392336
C13	C19	1.389788
C13	C17	1.392861
C14	C20	1.386005
C14	C22	1.383629
C15	C21	1.386913
C15	C23	1.383358
C16	C20	1.384641
C16	H28	1.081855
C17	C21	1.383864
C17	H29	1.082109
C18	C22	1.386818
C18	H30	1.082313
C19	C23	1.387807
C19	H31	1.082215
C20	H32	1.081469
C21	H33	1.082044
C22	H34	1.081978
C23	H35	1.081384
C24	H38	1.085884
C24	H37	1.089259
C24	H36	1.088894
C25	H40	1.089327
C25	H39	1.089321
C25	H41	1.086123
C26	H42	1.089183
C26	H43	1.089143
C26	H44	1.085808
C27	H47	1.089077
C27	H45	1.086008
C27	H46	1.089183

Solvation input


CPCM Dielectric	-0.03353279Eh
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	-2950.72055196	Eh
Nuclear Repulsion	3294.18043587	Eh
Electronic Energy	-6244.90098782	Eh
One Electron Energy	-10620.29850368	Eh
Two Electron Energy	4375.39751585	Eh
Potential Energy	-5893.29548692	Eh
Kinetic Energy	2942.57493496	Eh
Virial Ratio	2.00276819
Dispersion correction	-0.023003059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.93723	0.97355	0.03632
y	6.83475	-6.33381	0.50094
z	4.82588	-3.35235	1.47353
μ [Debye]			3.95700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72055196	Eh
Final Single Point Energy	-2950.74355502
CPCM Dielectric	-0.03353279	Eh
Nuclear Repulsion	3294.18043587	Eh
Dispersion correction	-0.023003059	Eh

Report data

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