Temephos_CONF815_water

Title:	Temephos_CONF815_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391922
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_CONF815_water
S	-0.031386	-2.634278	-0.527697
S	-7.010118	-1.053723	0.573318
S	6.766017	-0.940150	-0.357587
P	-6.073999	0.597670	0.331374
P	5.990570	0.744958	0.122999
O	-4.627960	0.741771	1.047999
O	4.557491	1.100538	-0.541116
O	-6.837813	1.835968	0.968322
O	-5.678400	0.984790	-1.163214
O	5.672197	0.989107	1.662209
O	6.806461	2.056667	-0.261160
C	-1.382862	-1.593110	-0.053863
C	1.324281	-1.495561	-0.514555
C	-3.564901	-0.052995	0.660215
C	3.504742	0.204155	-0.512660
C	-1.589185	-0.353181	-0.653569
C	1.526926	-0.620769	0.549559
C	-2.281347	-2.056205	0.899718
C	2.229200	-1.519887	-1.569737
C	-2.674257	0.424440	-0.290128
C	2.611169	0.239207	0.547517
C	-3.385523	-1.291262	1.250347
C	3.331615	-0.676873	-1.565262
C	-6.327224	3.178692	0.897110
C	-6.459549	0.589892	-2.297353
C	6.509198	0.456700	2.697464
C	7.445810	2.179241	-1.538793
H	-0.902445	0.015046	-1.404422
H	0.836065	-0.598901	1.382205
H	-2.123496	-3.011751	1.382611
H	2.075983	-2.188190	-2.407062
H	-2.823558	1.395195	-0.743977
H	2.753723	0.934368	1.364203
H	-4.080490	-1.648840	1.998155
H	4.030497	-0.689615	-2.390913
H	-7.145205	3.834041	1.182986
H	-6.005098	3.435279	-0.111397
H	-5.499740	3.313638	1.591862
H	-5.909506	0.914714	-3.176528
H	-6.583309	-0.491813	-2.327654
H	-7.437519	1.069900	-2.287743
H	7.501181	0.906626	2.670105
H	6.027978	0.705538	3.639217
H	6.596469	-0.625776	2.611435
H	6.713010	2.185070	-2.345650
H	7.976091	3.127440	-1.529879
H	8.157551	1.369702	-1.698803

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	1.770503
S1	C12	1.770604
S2	P4	1.913623
S3	P5	1.916212
P4	O6	1.620292
P4	O8	1.588237
P4	O9	1.593786
P5	O11	1.591803
P5	O10	1.590641
P5	O7	1.619012
O6	C14	1.382796
O7	C15	1.382965
O8	C24	1.438291
O9	C25	1.432623
O10	C26	1.433799
O11	C27	1.433924
C12	C16	1.392710
C12	C18	1.389622
C13	C19	1.390280
C13	C17	1.392359
C14	C22	1.383379
C14	C20	1.387207
C15	C21	1.386967
C15	C23	1.383530
C16	H28	1.082120
C16	C20	1.383534
C17	C21	1.383888
C17	H29	1.082158
C18	C22	1.388266
C18	H30	1.082206
C19	C23	1.387808
C19	H31	1.082228
C20	H32	1.081959
C21	H33	1.081918
C22	H34	1.081692
C23	H35	1.081803
C24	H38	1.088862
C24	H36	1.086416
C24	H37	1.089352
C25	H39	1.086741
C25	H41	1.089461
C25	H40	1.089183
C26	H42	1.089593
C26	H43	1.086458
C26	H44	1.089390
C27	H46	1.086443
C27	H47	1.089739
C27	H45	1.089976

Solvation input


CPCM Dielectric	-0.03684286Eh
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	-2950.72089728	Eh
Nuclear Repulsion	3251.72847594	Eh
Electronic Energy	-6202.44937322	Eh
One Electron Energy	-10534.93533298	Eh
Two Electron Energy	4332.48595976	Eh
Potential Energy	-5893.28089853	Eh
Kinetic Energy	2942.56000125	Eh
Virial Ratio	2.00277340
Dispersion correction	-0.023394500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.95025	-3.04754	0.90271
y	12.06729	-9.19399	2.87330
z	-3.20925	2.40368	-0.80557
μ [Debye]			7.92442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72089728	Eh
Final Single Point Energy	-2950.74429178
CPCM Dielectric	-0.03684286	Eh
Nuclear Repulsion	3251.72847594	Eh
Dispersion correction	-0.023394500	Eh

Report data

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