Temephos_CONF383_water

Title:	Temephos_CONF383_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392108
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_CONF383_water
S	-0.170836	-4.055652	-0.336077
S	-2.395282	2.229811	-0.456279
S	4.074756	0.871825	1.978438
P	-4.099092	1.556965	0.107471
P	4.201628	1.058693	0.074406
O	-4.073440	0.200243	0.992357
O	4.384944	-0.314891	-0.771917
O	-5.136126	1.139674	-1.025915
O	-4.987278	2.499937	1.032904
O	2.987288	1.808211	-0.639146
O	5.479151	1.784297	-0.528648
C	-1.349842	-2.795845	0.088539
C	1.257260	-3.020828	-0.538728
C	-3.174812	-0.809254	0.691078
C	3.362867	-1.248496	-0.718899
C	-2.586519	-2.771346	-0.543461
C	2.330090	-3.128237	0.336357
C	-1.046274	-1.834476	1.050459
C	1.274830	-2.060410	-1.546113
C	-3.508079	-1.777291	-0.239053
C	3.392455	-2.238815	0.247644
C	-1.951462	-0.830955	1.342912
C	2.324707	-1.164444	-1.634958
C	-5.273412	1.926910	-2.217914
C	-4.380726	3.325571	2.036959
C	1.682395	1.966613	-0.068975
C	6.039673	2.932524	0.122262
H	-2.832138	-3.509445	-1.295621
H	2.326854	-3.879177	1.115379
H	-0.092574	-1.850248	1.561808
H	0.453219	-1.989711	-2.246778
H	-4.467085	-1.754177	-0.739702
H	4.218692	-2.303418	0.942722
H	-1.709616	-0.073446	2.076529
H	2.332069	-0.404419	-2.405100
H	-5.582107	2.945956	-1.986415
H	-6.042709	1.447401	-2.816594
H	-4.339759	1.947448	-2.778981
H	-3.832415	2.727355	2.764629
H	-3.709129	4.055042	1.585349
H	-5.191944	3.845146	2.539233
H	1.733171	2.095632	1.012083
H	1.250861	2.858628	-0.517077
H	1.060142	1.102397	-0.301506
H	5.323754	3.753155	0.164448
H	6.371800	2.685897	1.130262
H	6.895543	3.235352	-0.474461

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	C12	1.776926
S1	C13	1.775214
S2	P4	1.916639
S3	P5	1.917382
P4	O8	1.591897
P4	O9	1.592010
P4	O6	1.619993
P5	O10	1.595480
P5	O11	1.588156
P5	O7	1.623761
O6	C14	1.384697
O7	C15	1.385305
O8	C24	1.435078
O9	C25	1.434470
O10	C26	1.432806
O11	C27	1.433978
C12	C18	1.393440
C12	C16	1.389026
C13	C17	1.388623
C13	C19	1.391954
C14	C22	1.386342
C14	C20	1.383223
C15	C21	1.384129
C15	C23	1.387085
C16	H28	1.082064
C16	C20	1.389274
C17	C21	1.388366
C17	H29	1.082034
C18	H30	1.082252
C18	C22	1.382732
C19	C23	1.383073
C19	H31	1.082116
C20	H32	1.082070
C21	H33	1.081654
C22	H34	1.081898
C23	H35	1.082040
C24	H38	1.089461
C24	H36	1.089651
C24	H37	1.086354
C25	H40	1.089551
C25	H39	1.089959
C25	H41	1.086422
C26	H42	1.089913
C26	H43	1.087524
C26	H44	1.090018
C27	H45	1.089842
C27	H46	1.089586
C27	H47	1.086415

Solvation input


CPCM Dielectric	-0.03315488Eh
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	-2950.71735326	Eh
Nuclear Repulsion	3468.77016467	Eh
Electronic Energy	-6419.48751793	Eh
One Electron Energy	-10968.98039719	Eh
Two Electron Energy	4549.49287925	Eh
Potential Energy	-5893.27807796	Eh
Kinetic Energy	2942.56072470	Eh
Virial Ratio	2.00277195
Dispersion correction	-0.026107342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.80398	4.48478	-1.31920
y	12.99694	-11.16605	1.83089
z	-1.16013	0.76664	-0.39349
μ [Debye]			5.82249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71735326	Eh
Final Single Point Energy	-2950.7434606
CPCM Dielectric	-0.03315488	Eh
Nuclear Repulsion	3468.77016467	Eh
Dispersion correction	-0.026107342	Eh

Report data

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