Temephos_CONF410_water

Title:	Temephos_CONF410_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392096
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_CONF410_water
S	0.099783	-3.212351	0.616288
S	-5.551431	0.113429	2.726835
S	4.596414	2.135634	0.427697
P	-5.654181	0.762550	0.931561
P	5.467687	1.035092	-0.875323
O	-4.874890	-0.124620	-0.183955
O	4.532681	-0.026702	-1.658541
O	-5.107461	2.244534	0.767628
O	-7.087790	0.848429	0.244056
O	6.162973	1.768766	-2.105772
O	6.632169	0.071756	-0.376122
C	-1.353253	-2.233610	0.374095
C	1.385625	-2.199540	-0.054218
C	-3.703611	-0.807646	0.050987
C	3.503021	-0.736230	-1.079095
C	-1.377472	-0.862230	0.613522
C	1.247769	-1.523676	-1.263918
C	-2.518350	-2.884205	-0.016812
C	2.594535	-2.142298	0.628653
C	-2.546712	-0.143095	0.433371
C	2.297011	-0.772253	-1.763598
C	-3.701484	-2.175347	-0.158910
C	3.663939	-1.426516	0.110872
C	-5.020852	2.900936	-0.509105
C	-7.979910	-0.272940	0.277071
C	5.521329	2.872587	-2.759484
C	7.661458	0.562073	0.494034
H	-0.482094	-0.341582	0.926680
H	0.318553	-1.566314	-1.816783
H	-2.510871	-3.948068	-0.215854
H	2.714534	-2.656031	1.573580
H	-2.549204	0.927614	0.593360
H	2.186104	-0.233425	-2.695638
H	-4.608985	-2.683334	-0.458392
H	4.604611	-1.420712	0.644839
H	-4.513508	3.845240	-0.333674
H	-6.012223	3.097254	-0.914503
H	-4.441673	2.314301	-1.221096
H	-7.537457	-1.146406	-0.202142
H	-8.253710	-0.519596	1.302463
H	-8.869830	0.020886	-0.272576
H	6.154029	3.143687	-3.600114
H	4.535014	2.595591	-3.131207
H	5.432147	3.723183	-2.085249
H	8.369358	-0.251603	0.623427
H	8.176053	1.417603	0.057356
H	7.249793	0.839943	1.463729

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	1.768828
S1	C12	1.768588
S2	P4	1.911786
S3	P5	1.915247
P4	O6	1.624420
P4	O9	1.592254
P4	O8	1.588097
P5	O7	1.617119
P5	O11	1.591614
P5	O10	1.592390
O6	C14	1.376087
O7	C15	1.378183
O8	C24	1.438197
O9	C25	1.433331
O10	C26	1.434387
O11	C27	1.434231
C12	C16	1.392334
C12	C18	1.390515
C13	C19	1.389623
C13	C17	1.392541
C14	C20	1.387898
C14	C22	1.383715
C15	C21	1.387192
C15	C23	1.385067
C16	C20	1.384461
C16	H28	1.082055
C17	H29	1.082091
C17	C21	1.383917
C18	C22	1.386534
C18	H30	1.082348
C19	C23	1.387107
C19	H31	1.082224
C20	H32	1.082599
C21	H33	1.082282
C22	H34	1.082265
C23	H35	1.081674
C24	H36	1.086225
C24	H38	1.089275
C24	H37	1.088901
C25	H40	1.089603
C25	H39	1.090116
C25	H41	1.086464
C26	H42	1.086491
C26	H44	1.089064
C26	H43	1.089827
C27	H47	1.089490
C27	H46	1.089691
C27	H45	1.086247

Solvation input


CPCM Dielectric	-0.03963109Eh
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	-2950.72199328	Eh
Nuclear Repulsion	3269.83092345	Eh
Electronic Energy	-6220.55291673	Eh
One Electron Energy	-10571.15597469	Eh
Two Electron Energy	4350.60305797	Eh
Potential Energy	-5893.27113808	Eh
Kinetic Energy	2942.54914480	Eh
Virial Ratio	2.00277747
Dispersion correction	-0.023612674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.36086	-0.93911	0.42176
y	6.43605	-5.74355	0.69250
z	-9.52223	6.71968	-2.80256
μ [Debye]			7.41567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72199328	Eh
Final Single Point Energy	-2950.74560595
CPCM Dielectric	-0.03963109	Eh
Nuclear Repulsion	3269.83092345	Eh
Dispersion correction	-0.023612674	Eh

Report data

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