Temephos_CONF395_water

Title:	Temephos_CONF395_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392100
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_CONF395_water
S	-0.049058	-2.501187	-0.699228
S	-6.705160	-0.594059	-0.794916
S	6.779676	-1.465688	0.508014
P	-6.137885	0.787244	0.403873
P	6.341999	0.317265	-0.025526
O	-4.565902	1.164218	0.375238
O	4.797168	0.765878	0.204999
O	-6.336381	0.540566	1.963592
O	-6.788277	2.228094	0.223322
O	7.075401	1.527798	0.702562
O	6.657567	0.598162	-1.555746
C	-1.372154	-1.377463	-0.346697
C	1.380236	-1.489129	-0.435888
C	-3.537813	0.278381	0.143221
C	3.696692	-0.023145	-0.031168
C	-1.462830	-0.139794	-0.978691
C	1.531931	-0.725515	0.718611
C	-2.372118	-1.773134	0.532413
C	2.398208	-1.512075	-1.380934
C	-2.541333	0.690436	-0.730486
C	2.684980	0.012047	0.918546
C	-3.463433	-0.950825	0.777113
C	3.563515	-0.785379	-1.180490
C	-7.602572	0.110791	2.481518
C	-7.021411	2.783248	-1.077277
C	7.141067	1.604542	2.132256
C	6.342247	1.843928	-2.200653
H	-0.694912	0.179919	-1.671037
H	0.751677	-0.702440	1.468379
H	-2.305643	-2.724971	1.042586
H	2.287897	-2.089403	-2.289509
H	-2.614404	1.652423	-1.221049
H	2.802694	0.609051	1.813614
H	-4.219888	-1.268873	1.482240
H	4.333859	-0.801462	-1.940243
H	-7.448019	-0.114532	3.532920
H	-7.952987	-0.785096	1.969017
H	-8.348504	0.899503	2.388149
H	-7.662873	2.132648	-1.670623
H	-7.520497	3.735636	-0.921789
H	-6.083469	2.951572	-1.606206
H	7.786333	2.445724	2.369087
H	6.153864	1.776767	2.560467
H	7.567655	0.693985	2.552804
H	7.025644	2.628145	-1.878764
H	6.465194	1.676694	-3.266967
H	5.314657	2.149681	-2.007333

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	1.771014
S1	C12	1.771332
S2	P4	1.914914
S3	P5	1.911844
P4	O8	1.591532
P4	O6	1.616805
P4	O9	1.591118
P5	O11	1.587470
P5	O10	1.591660
P5	O7	1.625084
O6	C14	1.376774
O7	C15	1.374547
O8	C24	1.433943
O9	C25	1.433215
O10	C26	1.433257
O11	C27	1.437799
C12	C16	1.392646
C12	C18	1.388999
C13	C19	1.389210
C13	C17	1.392475
C14	C20	1.387849
C14	C22	1.385027
C15	C21	1.388076
C15	C23	1.385524
C16	H28	1.082246
C16	C20	1.383494
C17	C21	1.383291
C17	H29	1.082350
C18	C22	1.388178
C18	H30	1.081984
C19	C23	1.387878
C19	H31	1.082120
C20	H32	1.082317
C21	H33	1.082320
C22	H34	1.081935
C23	H35	1.082087
C24	H36	1.086326
C24	H37	1.089982
C24	H38	1.089587
C25	H41	1.089878
C25	H40	1.086419
C25	H39	1.089410
C26	H42	1.086298
C26	H44	1.089932
C26	H43	1.089769
C27	H45	1.088871
C27	H46	1.086328
C27	H47	1.089403

Solvation input


CPCM Dielectric	-0.03904562Eh
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	-2950.72171567	Eh
Nuclear Repulsion	3226.75573073	Eh
Electronic Energy	-6177.47744640	Eh
One Electron Energy	-10484.84140475	Eh
Two Electron Energy	4307.36395835	Eh
Potential Energy	-5893.26470947	Eh
Kinetic Energy	2942.54299381	Eh
Virial Ratio	2.00277947
Dispersion correction	-0.023324079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.57396	3.51015	-1.06380
y	13.54699	-10.22109	3.32590
z	2.05555	-1.59272	0.46282
μ [Debye]			8.95329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72171567	Eh
Final Single Point Energy	-2950.74503975
CPCM Dielectric	-0.03904562	Eh
Nuclear Repulsion	3226.75573073	Eh
Dispersion correction	-0.023324079	Eh

Report data

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