Temephos_CONF27_water

Title:	Temephos_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392136
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_CONF27_water
S	0.005915	-3.015768	0.113050
S	-5.244068	1.333629	-1.734387
S	5.581600	0.984056	1.798710
P	-5.881147	0.843403	0.003214
P	5.922721	0.800925	-0.076800
O	-4.774224	0.329104	1.065900
O	4.649393	0.470470	-1.015735
O	-6.935382	-0.345020	0.100838
O	-6.597469	1.977537	0.857417
O	6.513457	2.066279	-0.839804
O	6.931138	-0.340345	-0.540227
C	-1.384574	-1.947298	0.341294
C	1.353981	-1.904099	-0.164656
C	-3.668792	-0.435274	0.769506
C	3.583346	-0.334857	-0.682145
C	-2.551348	-2.223953	-0.359899
C	1.217991	-0.700099	-0.849949
C	-1.370152	-0.904601	1.264818
C	2.615582	-2.310710	0.256660
C	-3.703015	-1.481685	-0.137926
C	2.327933	0.092153	-1.089266
C	-2.502885	-0.135772	1.462328
C	3.735970	-1.538876	-0.013566
C	-8.025078	-0.435426	-0.827113
C	-6.089979	3.318471	0.877498
C	6.003055	3.381458	-0.583778
C	8.116723	-0.631246	0.212623
H	-2.576175	-3.027115	-1.084709
H	0.249060	-0.367024	-1.197772
H	-0.473243	-0.681525	1.827800
H	2.738985	-3.239589	0.798747
H	-4.606165	-1.739708	-0.674282
H	2.220024	1.032897	-1.613558
H	-2.489140	0.681943	2.171166
H	4.708309	-1.893619	0.300994
H	-7.659918	-0.504710	-1.851431
H	-8.693004	0.420638	-0.734292
H	-8.568842	-1.342121	-0.576980
H	-6.730883	3.879850	1.551486
H	-5.065605	3.349469	1.249025
H	-6.131554	3.764045	-0.115849
H	4.933806	3.440130	-0.788692
H	6.193313	3.677558	0.447672
H	6.531590	4.053310	-1.254153
H	8.788397	0.226487	0.240080
H	7.868414	-0.933052	1.229657
H	8.609419	-1.455070	-0.296505

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	1.769240
S1	C12	1.768384
S2	P4	1.914536
S3	P5	1.915056
P4	O8	1.591632
P4	O9	1.590296
P4	O6	1.618358
P5	O7	1.616219
P5	O10	1.591309
P5	O11	1.591907
O6	C14	1.376264
O7	C15	1.377058
O8	C24	1.434121
O9	C25	1.433894
O10	C26	1.433791
O11	C27	1.434231
C12	C16	1.389090
C12	C18	1.392954
C13	C17	1.392026
C13	C19	1.390855
C14	C20	1.385489
C14	C22	1.388900
C15	C21	1.387136
C15	C23	1.385624
C16	C20	1.388010
C16	H28	1.082144
C17	H29	1.082011
C17	C21	1.384524
C18	H30	1.082200
C18	C22	1.383182
C19	C23	1.387090
C19	H31	1.082545
C20	H32	1.081635
C21	H33	1.082370
C22	H34	1.082265
C23	H35	1.081773
C24	H36	1.089665
C24	H38	1.086435
C24	H37	1.089764
C25	H39	1.086354
C25	H40	1.090108
C25	H41	1.089497
C26	H42	1.090287
C26	H43	1.089845
C26	H44	1.086341
C27	H46	1.089542
C27	H47	1.086576
C27	H45	1.089773

Solvation input


CPCM Dielectric	-0.03564053Eh
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	-2950.72080483	Eh
Nuclear Repulsion	3241.91464543	Eh
Electronic Energy	-6192.63545027	Eh
One Electron Energy	-10515.56336269	Eh
Two Electron Energy	4322.92791242	Eh
Potential Energy	-5893.26393386	Eh
Kinetic Energy	2942.54312902	Eh
Virial Ratio	2.00277912
Dispersion correction	-0.022753047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36274	0.07595	-0.28679
y	7.15563	-6.10929	1.04634
z	-0.39577	0.35442	-0.04136
μ [Debye]			2.75969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72080483	Eh
Final Single Point Energy	-2950.74355788
CPCM Dielectric	-0.03564053	Eh
Nuclear Repulsion	3241.91464543	Eh
Dispersion correction	-0.022753047	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License