Temephos_CONF259_water

Title:	Temephos_CONF259_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392140
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_CONF259_water
S	-0.156147	-3.669058	-0.450732
S	-4.536492	1.637618	-1.203033
S	4.880886	1.277318	-2.346177
P	-4.946209	1.231796	0.624433
P	5.056493	1.131394	-0.443866
O	-4.783837	-0.314641	1.070660
O	4.643168	-0.280856	0.220030
O	-6.430038	1.516393	1.124339
O	-4.078246	1.954826	1.745732
O	6.515577	1.305727	0.164953
O	4.198765	2.124298	0.456907
C	-1.502759	-2.616696	0.009013
C	1.239389	-2.598257	-0.260509
C	-3.680370	-1.063838	0.706085
C	3.496374	-1.006163	0.003825
C	-2.642188	-2.614496	-0.787001
C	1.208720	-1.264881	-0.653855
C	-1.468280	-1.846690	1.169190
C	2.417479	-3.132053	0.249887
C	-3.739437	-1.841132	-0.436494
C	2.326190	-0.459644	-0.506458
C	-2.550867	-1.054741	1.511315
C	3.549649	-2.342597	0.367314
C	-7.564304	1.182365	0.314452
C	-3.715137	3.337400	1.629418
C	7.669055	0.747846	-0.477796
C	4.125251	3.521955	0.142507
H	-2.676571	-3.204485	-1.693432
H	0.307112	-0.832427	-1.067171
H	-0.594272	-1.852208	1.807231
H	2.459140	-4.165534	0.568513
H	-4.627467	-1.841284	-1.054060
H	2.257379	0.579933	-0.795452
H	-2.521579	-0.454866	2.411412
H	4.464485	-2.759867	0.767421
H	-7.483208	1.627494	-0.677109
H	-8.436262	1.588229	0.819927
H	-7.671806	0.101839	0.221536
H	-4.591748	3.978628	1.715902
H	-3.032830	3.548430	2.448090
H	-3.212386	3.532382	0.682408
H	7.643232	-0.341162	-0.447228
H	7.742806	1.082693	-1.512126
H	8.533469	1.102457	0.076768
H	5.095403	4.001601	0.269909
H	3.772962	3.676357	-0.877272
H	3.414190	3.959072	0.837757

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	1.769271
S1	C12	1.769801
S2	P4	1.916296
S3	P5	1.915964
P4	O9	1.591679
P4	O8	1.591430
P4	O6	1.617699
P5	O11	1.591524
P5	O10	1.590591
P5	O7	1.614325
O6	C14	1.382697
O7	C15	1.374027
O8	C24	1.433196
O9	C25	1.434185
O10	C26	1.433481
O11	C27	1.434467
C12	C16	1.389943
C12	C18	1.392878
C13	C17	1.390523
C13	C19	1.390445
C14	C22	1.387175
C14	C20	1.383171
C15	C23	1.386008
C15	C21	1.388669
C16	H28	1.082075
C16	C20	1.387409
C17	H29	1.082009
C17	C21	1.385233
C18	H30	1.082135
C18	C22	1.384279
C19	C23	1.385222
C19	H31	1.082285
C20	H32	1.081658
C21	H33	1.081190
C22	H34	1.082073
C23	H35	1.082185
C24	H38	1.089829
C24	H37	1.086527
C24	H36	1.089913
C25	H40	1.086416
C25	H39	1.089541
C25	H41	1.089773
C26	H44	1.086509
C26	H43	1.089679
C26	H42	1.089743
C27	H47	1.086302
C27	H45	1.089719
C27	H46	1.089907

Solvation input


CPCM Dielectric	-0.03455445Eh
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	-2950.72064395	Eh
Nuclear Repulsion	3310.93956896	Eh
Electronic Energy	-6261.66021291	Eh
One Electron Energy	-10653.65939038	Eh
Two Electron Energy	4391.99917747	Eh
Potential Energy	-5893.28405978	Eh
Kinetic Energy	2942.56341583	Eh
Virial Ratio	2.00277215
Dispersion correction	-0.022959238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63739	-0.55671	0.08068
y	10.26755	-8.99835	1.26920
z	4.46041	-2.97706	1.48335
μ [Debye]			4.96641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72064395	Eh
Final Single Point Energy	-2950.74360319
CPCM Dielectric	-0.03455445	Eh
Nuclear Repulsion	3310.93956896	Eh
Dispersion correction	-0.022959238	Eh

Report data

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