Temephos_CONF375_water

Title:	Temephos_CONF375_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392110
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_CONF375_water
S	0.098320	-3.296653	0.031365
S	-6.167369	-0.822101	1.543784
S	3.878845	2.390845	-0.580550
P	-5.441631	0.785004	0.793670
P	5.362637	1.179465	-0.526820
O	-4.342464	0.596072	-0.378707
O	5.084254	-0.317162	-1.076888
O	-4.657688	1.764537	1.773008
O	-6.459407	1.781732	0.084236
O	6.656662	1.559446	-1.372269
O	5.986328	0.852599	0.900988
C	-1.188505	-2.087433	-0.106752
C	1.556617	-2.343780	-0.285793
C	-3.302226	-0.308110	-0.256004
C	3.902185	-0.976765	-0.794738
C	-1.061326	-0.805773	0.422025
C	2.607234	-2.400261	0.622068
C	-2.384245	-2.468925	-0.707269
C	1.692380	-1.602965	-1.457593
C	-2.114616	0.089758	0.339217
C	3.789964	-1.719757	0.366635
C	-3.450006	-1.583489	-0.771319
C	2.859616	-0.903396	-1.706357
C	-5.176834	2.084452	3.070308
C	-7.479681	1.294490	-0.796910
C	6.537418	2.113844	-2.688653
C	6.204979	1.893568	1.862734
H	-0.141272	-0.495729	0.900030
H	2.508325	-2.967477	1.538115
H	-2.491664	-3.458643	-1.131863
H	0.884906	-1.564450	-2.176941
H	-2.006961	1.090789	0.735328
H	4.610532	-1.769733	1.070280
H	-4.377639	-1.880110	-1.242210
H	2.967799	-0.322240	-2.612340
H	-4.433682	2.711498	3.554542
H	-5.331024	1.183707	3.663575
H	-6.114063	2.634569	2.991571
H	-7.045515	0.801562	-1.666728
H	-8.144525	0.603043	-0.280341
H	-8.045612	2.161981	-1.124390
H	6.023123	1.428102	-3.361762
H	6.007409	3.065425	-2.663839
H	7.549561	2.274449	-3.048839
H	5.269673	2.390065	2.118992
H	6.613482	1.414953	2.748237
H	6.918252	2.629031	1.491389

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	1.770646
S1	C12	1.771217
S2	P4	1.916286
S3	P5	1.916238
P4	O8	1.591589
P4	O9	1.591424
P4	O6	1.618126
P5	O11	1.592001
P5	O10	1.591751
P5	O7	1.618630
O6	C14	1.383725
O7	C15	1.382741
O8	C24	1.433473
O9	C25	1.433451
O10	C26	1.433333
O11	C27	1.434008
C12	C16	1.392276
C12	C18	1.391385
C13	C17	1.389675
C13	C19	1.392966
C14	C20	1.386724
C14	C22	1.383467
C15	C21	1.383263
C15	C23	1.386861
C16	H28	1.082181
C16	C20	1.385010
C17	C21	1.388230
C17	H29	1.081970
C18	C22	1.387064
C18	H30	1.082294
C19	C23	1.383373
C19	H31	1.082109
C20	H32	1.081923
C21	H33	1.082102
C22	H34	1.081770
C23	H35	1.081781
C24	H36	1.086252
C24	H38	1.089599
C24	H37	1.089533
C25	H40	1.089477
C25	H39	1.089982
C25	H41	1.086306
C26	H44	1.086260
C26	H43	1.089510
C26	H42	1.089870
C27	H47	1.089753
C27	H46	1.086307
C27	H45	1.089484

Solvation input


CPCM Dielectric	-0.03496220Eh
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	-2950.72204700	Eh
Nuclear Repulsion	3286.49068784	Eh
Electronic Energy	-6237.21273484	Eh
One Electron Energy	-10605.09943498	Eh
Two Electron Energy	4367.88670014	Eh
Potential Energy	-5893.27876078	Eh
Kinetic Energy	2942.55671378	Eh
Virial Ratio	2.00277491
Dispersion correction	-0.023196274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.28419	-0.51035	0.77384
y	9.56330	-8.12710	1.43619
z	0.92833	-1.19788	-0.26955
μ [Debye]			4.20292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.722047	Eh
Final Single Point Energy	-2950.74524328
CPCM Dielectric	-0.0349622	Eh
Nuclear Repulsion	3286.49068784	Eh
Dispersion correction	-0.023196274	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License