Temephos_CONF9_water

Title:	Temephos_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391894
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_CONF9_water
S	0.089703	-3.449226	0.504353
S	-4.151842	1.653430	-1.262459
S	4.565393	1.806298	1.299563
P	-5.283382	0.994766	0.135763
P	5.369773	1.108812	-0.292915
O	-5.058021	-0.551689	0.555926
O	4.432280	0.174587	-1.221525
O	-6.854594	1.004629	-0.120851
O	-5.188692	1.698057	1.561644
O	5.895347	2.160136	-1.369272
O	6.647994	0.173626	-0.126710
C	-1.403894	-2.501488	0.473214
C	1.331569	-2.275802	0.043278
C	-3.822181	-1.163856	0.521210
C	3.413120	-0.625759	-0.746434
C	-2.447417	-2.917723	-0.344367
C	1.101483	-1.245905	-0.864092
C	-1.580133	-1.407586	1.316426
C	2.610652	-2.461722	0.559235
C	-3.663309	-2.249568	-0.320182
C	2.138340	-0.409550	-1.244738
C	-2.785885	-0.728640	1.336007
C	3.657291	-1.645469	0.158310
C	-7.390197	0.667228	-1.406966
C	-5.149028	3.128498	1.665167
C	5.081356	3.279408	-1.743457
C	7.678639	0.504038	0.814361
H	-2.316863	-3.760863	-1.009395
H	0.115121	-1.085636	-1.279118
H	-0.777806	-1.082971	1.965807
H	2.802634	-3.247604	1.278480
H	-4.478695	-2.570989	-0.954788
H	1.958911	0.393282	-1.947936
H	-2.920296	0.112593	2.002958
H	4.651204	-1.816929	0.550585
H	-7.074266	1.388011	-2.159821
H	-8.471461	0.699953	-1.308634
H	-7.089024	-0.334437	-1.712699
H	-6.050590	3.579940	1.252152
H	-5.087333	3.359967	2.724640
H	-4.273808	3.530938	1.156469
H	4.112723	2.956773	-2.125424
H	4.933670	3.950998	-0.898563
H	5.617049	3.801980	-2.530850
H	7.285184	0.528224	1.829922
H	8.428028	-0.278840	0.737962
H	8.137564	1.463529	0.577979

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	1.769674
S1	C12	1.769183
S2	P4	1.915528
S3	P5	1.915594
P4	O9	1.592709
P4	O8	1.592060
P4	O6	1.618285
P5	O7	1.616783
P5	O10	1.593755
P5	O11	1.592497
O6	C14	1.379585
O7	C15	1.380200
O8	C24	1.433458
O9	C25	1.434731
O10	C26	1.433655
O11	C27	1.434230
C12	C18	1.392368
C12	C16	1.389471
C13	C19	1.391701
C13	C17	1.391743
C14	C22	1.388242
C14	C20	1.382733
C15	C21	1.385683
C15	C23	1.384915
C16	C20	1.387591
C16	H28	1.081754
C17	C21	1.385443
C17	H29	1.082055
C18	C22	1.383904
C18	H30	1.082035
C19	C23	1.386529
C19	H31	1.082488
C20	H32	1.082077
C21	H33	1.082230
C22	H34	1.081926
C23	H35	1.082193
C24	H36	1.089096
C24	H37	1.086219
C24	H38	1.089730
C25	H41	1.089377
C25	H40	1.086217
C25	H39	1.089585
C26	H43	1.089353
C26	H44	1.086295
C26	H42	1.090065
C27	H45	1.089383
C27	H47	1.089547
C27	H46	1.086425

Solvation input


CPCM Dielectric	-0.03635753Eh
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	-2950.72190854	Eh
Nuclear Repulsion	3290.99532135	Eh
Electronic Energy	-6241.71722989	Eh
One Electron Energy	-10614.01407091	Eh
Two Electron Energy	4372.29684103	Eh
Potential Energy	-5893.27270368	Eh
Kinetic Energy	2942.55079514	Eh
Virial Ratio	2.00277688
Dispersion correction	-0.023224633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61652	0.09252	-0.52401
y	8.80801	-7.87658	0.93143
z	-1.68370	1.28829	-0.39541
μ [Debye]			2.89642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72190854	Eh
Final Single Point Energy	-2950.74513317
CPCM Dielectric	-0.03635753	Eh
Nuclear Repulsion	3290.99532135	Eh
Dispersion correction	-0.023224633	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License