Temephos_CONF444_water

Title:	Temephos_CONF444_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392090
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_CONF444_water
S	0.054777	-3.270471	-0.205457
S	-5.318735	1.033662	-1.440422
S	4.156216	2.618989	-0.250528
P	-5.567111	0.882664	0.452838
P	5.384241	1.164074	-0.440419
O	-4.272994	0.461427	1.326849
O	4.911160	-0.096854	-1.336692
O	-6.623688	-0.183826	0.981533
O	-6.015451	2.197752	1.229774
O	6.716365	1.580441	-1.196940
O	5.802171	0.405749	0.901426
C	-1.205377	-2.102429	0.214823
C	1.470426	-2.255935	-0.508345
C	-3.287621	-0.412188	0.923330
C	3.761073	-0.803753	-1.038924
C	-2.514106	-2.411109	-0.139442
C	1.410276	-1.134571	-1.332070
C	-0.949701	-0.944765	0.944561
C	2.688006	-2.648527	0.035563
C	-3.561262	-1.578306	0.226712
C	2.552522	-0.394445	-1.582952
C	-1.986067	-0.090507	1.278964
C	3.841689	-1.927349	-0.236179
C	-7.886020	-0.356307	0.322888
C	-5.468543	3.476992	0.882677
C	7.772579	0.647591	-1.483330
C	6.059326	1.129699	2.110664
H	-2.732339	-3.306556	-0.707429
H	0.471855	-0.826889	-1.774498
H	0.057666	-0.692914	1.248497
H	2.744546	-3.515115	0.681198
H	-4.571687	-1.856757	-0.040494
H	2.507032	0.478892	-2.219460
H	-1.783626	0.818386	1.830689
H	4.789955	-2.242481	0.178239
H	-7.746307	-0.655312	-0.715358
H	-8.480311	0.556156	0.362986
H	-8.406607	-1.145842	0.857171
H	-4.384977	3.489772	0.998929
H	-5.728078	3.745549	-0.140714
H	-5.909322	4.196696	1.566595
H	8.020785	0.038096	-0.615214
H	7.499883	0.003620	-2.317983
H	8.640640	1.240677	-1.757392
H	5.166339	1.657029	2.444227
H	6.343235	0.392817	2.856915
H	6.875318	1.840158	1.981554

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	C12	1.768883
S1	C13	1.767791
S2	P4	1.915444
S3	P5	1.913343
P4	O8	1.591626
P4	O6	1.617428
P4	O9	1.591884
P5	O10	1.587526
P5	O11	1.596957
P5	O7	1.617730
O6	C14	1.377313
O7	C15	1.382415
O8	C24	1.434240
O9	C25	1.433890
O10	C26	1.437990
O11	C27	1.432651
C12	C18	1.392147
C12	C16	1.390525
C13	C19	1.390131
C13	C17	1.392695
C14	C20	1.385636
C14	C22	1.387082
C15	C23	1.383245
C15	C21	1.387118
C16	H28	1.082617
C16	C20	1.387143
C17	C21	1.383999
C17	H29	1.082148
C18	H30	1.081940
C18	C22	1.384065
C19	H31	1.082135
C19	C23	1.387417
C20	H32	1.081616
C21	H33	1.081633
C22	H34	1.082344
C23	H35	1.081785
C24	H38	1.086202
C24	H36	1.089440
C24	H37	1.089669
C25	H39	1.089859
C25	H40	1.089408
C25	H41	1.086280
C26	H42	1.089365
C26	H44	1.086458
C26	H43	1.088902
C27	H47	1.089617
C27	H46	1.086504
C27	H45	1.089388

Solvation input


CPCM Dielectric	-0.03751704Eh
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	-2950.72083500	Eh
Nuclear Repulsion	3280.97615010	Eh
Electronic Energy	-6231.69698510	Eh
One Electron Energy	-10593.81984494	Eh
Two Electron Energy	4362.12285984	Eh
Potential Energy	-5893.27605921	Eh
Kinetic Energy	2942.55522420	Eh
Virial Ratio	2.00277501
Dispersion correction	-0.023314374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.26300	-2.17521	1.08779
y	1.89151	-2.41810	-0.52659
z	5.14411	-3.90832	1.23578
μ [Debye]			4.39352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.720835	Eh
Final Single Point Energy	-2950.74414938
CPCM Dielectric	-0.03751704	Eh
Nuclear Repulsion	3280.9761501	Eh
Dispersion correction	-0.023314374	Eh

Report data

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