Temephos_CONF579_water

Title:	Temephos_CONF579_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392015
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_CONF579_water
S	0.035739	-3.068658	-0.373333
S	-5.425097	-0.187668	3.224293
S	5.075751	1.001888	-2.988385
P	-5.600845	0.733781	1.558356
P	5.629711	0.955778	-1.154198
O	-4.997756	-0.026725	0.256950
O	4.453996	0.853162	-0.046990
O	-4.927429	2.172389	1.571165
O	-7.064004	1.041826	1.014784
O	6.560417	-0.253011	-0.702912
O	6.430219	2.213826	-0.598743
C	-1.429969	-2.100684	-0.157531
C	1.327319	-1.861841	-0.286466
C	-3.803774	-0.701732	0.181662
C	3.428389	-0.067985	-0.162976
C	-2.561657	-2.451479	-0.886795
C	2.467987	-2.170668	0.446236
C	-1.502680	-1.049190	0.750103
C	1.252809	-0.650391	-0.970203
C	-3.751953	-1.766082	-0.704205
C	3.531439	-1.280305	0.495305
C	-2.678110	-0.333227	0.906867
C	2.296328	0.255869	-0.896515
C	-4.823548	2.993590	0.394939
C	-8.079585	0.030391	0.999411
C	7.567325	-0.785613	-1.573602
C	6.053613	3.551086	-0.949772
H	-2.523633	-3.260083	-1.605447
H	2.533646	-3.104346	0.989537
H	-0.637966	-0.765053	1.335181
H	0.377156	-0.401799	-1.555373
H	-4.631766	-2.044818	-1.269572
H	4.415639	-1.520554	1.070895
H	-2.693393	0.503045	1.592784
H	2.229702	1.206409	-1.408197
H	-4.204038	3.842845	0.669179
H	-5.803388	3.350882	0.081653
H	-4.347306	2.458772	-0.425892
H	-7.805786	-0.793027	0.339707
H	-8.262469	-0.351640	2.003383
H	-8.982533	0.504083	0.624571
H	7.130088	-1.134952	-2.508197
H	8.336262	-0.043249	-1.785438
H	8.014772	-1.625331	-1.049281
H	5.036501	3.773995	-0.627132
H	6.744183	4.211020	-0.431991
H	6.138951	3.709445	-2.024229

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	1.769783
S1	C12	1.769702
S2	P4	1.911884
S3	P5	1.916570
P4	O8	1.588473
P4	O9	1.590973
P4	O6	1.623497
P5	O11	1.591235
P5	O7	1.618254
P5	O10	1.590925
O6	C14	1.373643
O7	C15	1.383414
O8	C24	1.438287
O9	C25	1.433402
O10	C26	1.433747
O11	C27	1.432940
C12	C16	1.391259
C12	C18	1.390944
C13	C17	1.390450
C13	C19	1.393075
C14	C22	1.388826
C14	C20	1.385744
C15	C23	1.387272
C15	C21	1.383356
C16	H28	1.082473
C16	C20	1.385609
C17	H29	1.082239
C17	C21	1.387834
C18	C22	1.385212
C18	H30	1.082026
C19	H31	1.082123
C19	C23	1.384077
C20	H32	1.082314
C21	H33	1.082050
C22	H34	1.081696
C23	H35	1.081565
C24	H36	1.086386
C24	H38	1.089312
C24	H37	1.088987
C25	H41	1.086372
C25	H40	1.089658
C25	H39	1.090042
C26	H42	1.089349
C26	H44	1.086392
C26	H43	1.089607
C27	H45	1.090093
C27	H46	1.086507
C27	H47	1.089412

Solvation input


CPCM Dielectric	-0.03732148Eh
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	-2950.72098294	Eh
Nuclear Repulsion	3261.30419753	Eh
Electronic Energy	-6212.02518048	Eh
One Electron Energy	-10554.00678103	Eh
Two Electron Energy	4341.98160055	Eh
Potential Energy	-5893.26094795	Eh
Kinetic Energy	2942.53996501	Eh
Virial Ratio	2.00278026
Dispersion correction	-0.023321918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32664	-1.15074	0.17590
y	7.21943	-5.96056	1.25887
z	-5.83969	4.41454	-1.42515
μ [Debye]			4.85393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72098294	Eh
Final Single Point Energy	-2950.74430486
CPCM Dielectric	-0.03732148	Eh
Nuclear Repulsion	3261.30419753	Eh
Dispersion correction	-0.023321918	Eh

Report data

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