Temephos_CONF564_water

Title:	Temephos_CONF564_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392027
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_CONF564_water
S	0.006660	-2.531918	-0.939758
S	-6.849124	-0.843383	-0.058959
S	6.914673	-0.947046	-0.757105
P	-6.037741	0.824648	0.414782
P	6.078791	0.615339	-0.025076
O	-4.519839	0.763256	0.966578
O	4.808557	0.365215	0.945385
O	-6.725302	1.657190	1.583035
O	-5.879192	1.926320	-0.723671
O	6.889263	1.486709	1.027479
O	5.577523	1.699918	-1.081915
C	-1.333348	-1.519536	-0.377855
C	1.414809	-1.631159	-0.354406
C	-3.499794	-0.014638	0.471526
C	3.691344	-0.306483	0.482558
C	-1.502655	-1.239524	0.976069
C	1.507023	-0.248484	-0.489424
C	-2.258751	-1.043060	-1.296319
C	2.471146	-2.342569	0.203804
C	-2.579596	-0.483506	1.400551
C	2.643004	0.418364	-0.063407
C	-3.349737	-0.292462	-0.877662
C	3.620115	-1.682161	0.613826
C	-7.251073	1.014947	2.751396
C	-6.966932	2.232285	-1.607021
C	8.249273	1.861775	0.777989
C	5.334722	1.418803	-2.464050
H	-0.794855	-1.611419	1.705442
H	0.694083	0.317234	-0.925483
H	-2.130796	-1.240658	-2.352335
H	2.401976	-3.415076	0.331406
H	-2.711092	-0.262977	2.451904
H	2.710267	1.494523	-0.155932
H	-4.042095	0.084796	-1.617836
H	4.438315	-2.234325	1.056271
H	-7.684156	1.799631	3.365282
H	-6.462909	0.514277	3.313261
H	-8.024092	0.294821	2.485648
H	-7.302922	1.341215	-2.136696
H	-7.802034	2.670139	-1.061117
H	-6.588534	2.954982	-2.324418
H	8.588089	2.396124	1.661198
H	8.876860	0.983688	0.627129
H	8.323982	2.517647	-0.089035
H	5.378308	2.370270	-2.987489
H	6.090812	0.749334	-2.872437
H	4.348888	0.974887	-2.596087

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	1.771126
S1	C12	1.770953
S2	P4	1.914445
S3	P5	1.917189
P4	O8	1.590812
P4	O6	1.616253
P4	O9	1.592135
P5	O10	1.588717
P5	O11	1.595146
P5	O7	1.617977
O6	C14	1.375023
O7	C15	1.383312
O8	C24	1.433171
O9	C25	1.434259
O10	C26	1.432671
O11	C27	1.431180
C12	C18	1.388156
C12	C16	1.392904
C13	C19	1.390522
C13	C17	1.392309
C14	C20	1.389132
C14	C22	1.385645
C15	C23	1.383761
C15	C21	1.386542
C16	C20	1.382588
C16	H28	1.082253
C17	C21	1.384424
C17	H29	1.082153
C18	H30	1.081937
C18	C22	1.388856
C19	C23	1.387223
C19	H31	1.082284
C20	H32	1.082251
C21	H33	1.082222
C22	H34	1.081453
C23	H35	1.081709
C24	H38	1.089386
C24	H36	1.086345
C24	H37	1.089755
C25	H41	1.086340
C25	H40	1.089552
C25	H39	1.089702
C26	H44	1.089716
C26	H42	1.086454
C26	H43	1.089799
C27	H45	1.086820
C27	H47	1.089203
C27	H46	1.089330

Solvation input


CPCM Dielectric	-0.03561106Eh
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	-2950.71984828	Eh
Nuclear Repulsion	3238.98874200	Eh
Electronic Energy	-6189.70859029	Eh
One Electron Energy	-10509.43478877	Eh
Two Electron Energy	4319.72619848	Eh
Potential Energy	-5893.28446955	Eh
Kinetic Energy	2942.56462127	Eh
Virial Ratio	2.00277147
Dispersion correction	-0.023304058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86312	1.26534	-0.59778
y	10.91057	-8.49870	2.41187
z	-2.20663	1.99857	-0.20806
μ [Debye]			6.33807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71984828	Eh
Final Single Point Energy	-2950.74315234
CPCM Dielectric	-0.03561106	Eh
Nuclear Repulsion	3238.988742	Eh
Dispersion correction	-0.023304058	Eh

Report data

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