Temephos_CONF810_water

Title:	Temephos_CONF810_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391923
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_CONF810_water
S	-0.134271	-2.567144	-0.270326
S	-7.165501	2.359105	1.187064
S	5.527287	0.844374	-2.705409
P	-5.978761	0.864909	1.050075
P	6.018187	0.494030	-0.885893
O	-4.616763	1.257573	0.274663
O	4.837359	0.602102	0.215431
O	-6.547300	-0.435407	0.318630
O	-5.387918	0.229320	2.383196
O	6.598551	-0.949167	-0.551108
O	7.103389	1.456730	-0.232101
C	-1.437763	-1.381362	-0.112457
C	1.316596	-1.566652	-0.111268
C	-3.572049	0.352766	0.150146
C	3.670448	-0.130865	0.083480
C	-1.447176	-0.437648	0.911711
C	2.375384	-2.060532	0.642490
C	-2.501976	-1.444356	-1.003488
C	1.444624	-0.344149	-0.765633
C	-2.510461	0.437672	1.038383
C	3.563666	-1.349873	0.729229
C	-3.581956	-0.583067	-0.867893
C	2.617385	0.383394	-0.657718
C	-7.354280	-0.330920	-0.860241
C	-6.250230	-0.176326	3.454392
C	7.552141	-1.582328	-1.414806
C	7.059647	2.874324	-0.443134
H	-0.627213	-0.381867	1.615671
H	2.279919	-3.000361	1.170501
H	-2.495395	-2.162485	-1.813015
H	0.630871	0.049849	-1.360218
H	-2.516069	1.177982	1.827684
H	4.385289	-1.733884	1.319262
H	-4.402674	-0.628591	-1.571795
H	2.712740	1.340164	-1.152952
H	-6.807566	0.145446	-1.674230
H	-8.265913	0.230867	-0.657353
H	-7.612515	-1.345988	-1.149976
H	-6.890735	-1.003909	3.150944
H	-5.605213	-0.501284	4.265829
H	-6.866020	0.655796	3.795702
H	7.143747	-1.714849	-2.416121
H	8.475018	-1.005677	-1.469503
H	7.762966	-2.555303	-0.979825
H	7.930696	3.288605	0.056905
H	7.105911	3.112629	-1.505463
H	6.157513	3.307192	-0.011109

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	1.769548
S1	C12	1.769207
S2	P4	1.913045
S3	P5	1.916863
P4	O9	1.590686
P4	O6	1.615700
P4	O8	1.596581
P5	O7	1.618317
P5	O11	1.591194
P5	O10	1.591138
O6	C14	1.387663
O7	C15	1.384317
O8	C24	1.432435
O9	C25	1.433733
O10	C26	1.433946
O11	C27	1.433883
C12	C16	1.392697
C12	C18	1.389408
C13	C17	1.390360
C13	C19	1.392515
C14	C20	1.386774
C14	C22	1.382854
C15	C23	1.386643
C15	C21	1.383609
C16	H28	1.082132
C16	C20	1.383042
C17	C21	1.387290
C17	H29	1.082214
C18	C22	1.388006
C18	H30	1.082168
C19	C23	1.384317
C19	H31	1.082109
C20	H32	1.082167
C21	H33	1.081974
C22	H34	1.082187
C23	H35	1.081554
C24	H37	1.089882
C24	H36	1.090137
C24	H38	1.086736
C25	H41	1.090008
C25	H40	1.086312
C25	H39	1.089597
C26	H43	1.089596
C26	H44	1.086433
C26	H42	1.089486
C27	H45	1.086459
C27	H47	1.089893
C27	H46	1.089712

Solvation input


CPCM Dielectric	-0.03708052Eh
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	-2950.72114893	Eh
Nuclear Repulsion	3245.08996001	Eh
Electronic Energy	-6195.81110894	Eh
One Electron Energy	-10521.68099810	Eh
Two Electron Energy	4325.86988916	Eh
Potential Energy	-5893.28645579	Eh
Kinetic Energy	2942.56530686	Eh
Virial Ratio	2.00277168
Dispersion correction	-0.023340650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.74894	-1.96090	0.78804
y	-3.98210	2.70121	-1.28089
z	1.40114	-0.90868	0.49247
μ [Debye]			4.02232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72114893	Eh
Final Single Point Energy	-2950.74448958
CPCM Dielectric	-0.03708052	Eh
Nuclear Repulsion	3245.08996001	Eh
Dispersion correction	-0.023340650	Eh

Report data

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