Temephos_CONF83_water

Title:	Temephos_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391916
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_CONF83_water
S	0.127636	-2.549641	0.823651
S	-6.699276	-1.246687	0.148355
S	6.469125	-0.127289	1.156928
P	-6.109352	0.574826	0.104288
P	6.108225	0.783816	-0.489106
O	-4.578273	0.823875	-0.347337
O	4.546717	1.017744	-0.839420
O	-6.141530	1.400947	1.463666
O	-6.858194	1.561767	-0.895835
O	6.675457	2.263317	-0.646152
O	6.603145	0.110233	-1.842526
C	-1.294026	-1.553435	0.478982
C	1.428340	-1.462256	0.310400
C	-3.523508	-0.003547	-0.038426
C	3.540569	0.159466	-0.447088
C	-2.145037	-1.187990	1.513314
C	2.496137	-1.991454	-0.404627
C	-1.576848	-1.150951	-0.823494
C	1.428347	-0.111287	0.646453
C	-3.269406	-0.415040	1.259348
C	3.560082	-1.184401	-0.780830
C	-2.689477	-0.372340	-1.083760
C	2.481554	0.701312	0.264118
C	-7.281950	1.340751	2.331251
C	-7.300062	1.112444	-2.184132
C	6.597402	3.193279	0.441871
C	7.914063	-0.463309	-1.945498
H	-1.929006	-1.488941	2.529750
H	2.501948	-3.036381	-0.685969
H	-0.928416	-1.440963	-1.639850
H	0.609827	0.317000	1.210228
H	-3.906615	-0.117639	2.081381
H	4.373973	-1.609456	-1.353499
H	-2.909955	-0.051439	-2.093484
H	2.482367	1.751731	0.524807
H	-7.450984	0.322837	2.680845
H	-8.177239	1.709190	1.831080
H	-7.057069	1.980641	3.179676
H	-6.469929	0.732616	-2.779585
H	-8.060970	0.339222	-2.085420
H	-7.728231	1.978057	-2.681495
H	5.566147	3.345395	0.760551
H	7.192750	2.851143	1.287630
H	6.999396	4.133166	0.074453
H	8.057355	-1.245324	-1.200523
H	7.983316	-0.896742	-2.939154
H	8.685374	0.297410	-1.829907

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	1.771345
S1	C12	1.769843
S2	P4	1.915166
S3	P5	1.915669
P4	O6	1.615609
P4	O8	1.591044
P4	O9	1.592188
P5	O10	1.592275
P5	O7	1.617328
P5	O11	1.590725
O6	C14	1.375712
O7	C15	1.379456
O8	C24	1.434184
O9	C25	1.434171
O10	C26	1.433428
O11	C27	1.434594
C12	C16	1.388385
C12	C18	1.392273
C13	C17	1.389786
C13	C19	1.392138
C14	C22	1.387206
C14	C20	1.384959
C15	C23	1.385974
C15	C21	1.384826
C16	H28	1.081842
C16	C20	1.387860
C17	C21	1.387387
C17	H29	1.082155
C18	C22	1.382721
C18	H30	1.082131
C19	C23	1.384103
C19	H31	1.082242
C20	H32	1.081767
C21	H33	1.082146
C22	H34	1.082188
C23	H35	1.082284
C24	H36	1.089467
C24	H38	1.086212
C24	H37	1.089707
C25	H39	1.089933
C25	H41	1.086271
C25	H40	1.089310
C26	H42	1.090038
C26	H43	1.089406
C26	H44	1.086270
C27	H46	1.086284
C27	H45	1.089526
C27	H47	1.089484

Solvation input


CPCM Dielectric	-0.03694498Eh
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	-2950.72133739	Eh
Nuclear Repulsion	3233.58353798	Eh
Electronic Energy	-6184.30487537	Eh
One Electron Energy	-10499.02073415	Eh
Two Electron Energy	4314.71585877	Eh
Potential Energy	-5893.30776606	Eh
Kinetic Energy	2942.58642867	Eh
Virial Ratio	2.00276454
Dispersion correction	-0.023079354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32519	0.12469	-0.20050
y	8.25326	-6.33918	1.91407
z	-2.62282	1.82184	-0.80097
μ [Debye]			5.29856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72133739	Eh
Final Single Point Energy	-2950.74441675
CPCM Dielectric	-0.03694498	Eh
Nuclear Repulsion	3233.58353798	Eh
Dispersion correction	-0.023079354	Eh

Report data

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