Temephos_CONF678_water

Title:	Temephos_CONF678_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391969
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_CONF678_water
S	-0.157617	-3.400126	-0.727196
S	-5.546875	1.055513	-1.541278
S	4.961033	1.221142	-2.125270
P	-5.309509	1.269808	0.343922
P	5.192595	0.976813	-0.238183
O	-4.609245	0.022918	1.115952
O	4.881571	-0.499446	0.346913
O	-6.606280	1.437283	1.250385
O	-4.451458	2.551070	0.725117
O	6.655519	1.196745	0.349807
O	4.300030	1.875781	0.724560
C	-1.443929	-2.318716	-0.176864
C	1.311943	-2.474946	-0.393191
C	-3.556776	-0.720553	0.638828
C	3.686331	-1.143288	0.082710
C	-1.430794	-0.951952	-0.438535
C	1.482545	-1.752149	0.784672
C	-2.529172	-2.878440	0.488047
C	2.346398	-2.537757	-1.320462
C	-2.473239	-0.146190	-0.013169
C	2.662359	-1.066171	1.014374
C	-3.595867	-2.083981	0.878081
C	3.543670	-1.880336	-1.079301
C	-7.745932	0.585684	1.071282
C	-4.035740	2.834829	2.072349
C	7.806837	0.667626	-0.321723
C	3.995548	3.239630	0.403018
H	-0.599588	-0.498738	-0.962333
H	0.694004	-1.709117	1.524345
H	-2.549856	-3.937833	0.708508
H	2.223357	-3.091817	-2.242111
H	-2.423684	0.919207	-0.195301
H	2.792788	-0.497892	1.925953
H	-4.443252	-2.522115	1.389098
H	4.350616	-1.936580	-1.797124
H	-8.476071	0.885017	1.817865
H	-7.486697	-0.461882	1.224503
H	-8.172279	0.714034	0.076961
H	-3.408727	3.720325	2.018603
H	-4.892978	3.042213	2.711688
H	-3.454212	2.013727	2.490640
H	7.889664	1.069717	-1.331131
H	8.671781	0.974218	0.259792
H	7.771408	-0.420967	-0.364671
H	3.447171	3.305109	-0.535803
H	3.373306	3.613686	1.211136
H	4.901310	3.841689	0.339940

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	1.768368
S1	C12	1.768308
S2	P4	1.912131
S3	P5	1.916876
P4	O8	1.591018
P4	O9	1.588456
P4	O6	1.625157
P5	O11	1.591128
P5	O10	1.591932
P5	O7	1.618151
O6	C14	1.374077
O7	C15	1.383089
O8	C24	1.433913
O9	C25	1.438185
O10	C26	1.434034
O11	C27	1.433940
C12	C16	1.391649
C12	C18	1.390378
C13	C19	1.390638
C13	C17	1.392445
C14	C22	1.384813
C14	C20	1.388901
C15	C21	1.386529
C15	C23	1.383424
C16	H28	1.081975
C16	C20	1.384514
C17	C21	1.383940
C17	H29	1.082019
C18	C22	1.386048
C18	H30	1.082287
C19	C23	1.387019
C19	H31	1.082386
C20	H32	1.081988
C21	H33	1.082095
C22	H34	1.082202
C23	H35	1.081478
C24	H38	1.089458
C24	H36	1.086319
C24	H37	1.089988
C25	H39	1.086341
C25	H41	1.089656
C25	H40	1.089321
C26	H44	1.090016
C26	H43	1.086410
C26	H42	1.089698
C27	H46	1.086351
C27	H47	1.089430
C27	H45	1.089215

Solvation input


CPCM Dielectric	-0.03773191Eh
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	-2950.72109010	Eh
Nuclear Repulsion	3301.69528228	Eh
Electronic Energy	-6252.41637238	Eh
One Electron Energy	-10634.69283614	Eh
Two Electron Energy	4382.27646376	Eh
Potential Energy	-5893.27325334	Eh
Kinetic Energy	2942.55216324	Eh
Virial Ratio	2.00277614
Dispersion correction	-0.023508914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.20580	-0.86737	0.33842
y	6.71979	-6.13613	0.58366
z	10.12504	-7.25042	2.87462
μ [Debye]			7.50525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7210901	Eh
Final Single Point Energy	-2950.74459901
CPCM Dielectric	-0.03773191	Eh
Nuclear Repulsion	3301.69528228	Eh
Dispersion correction	-0.023508914	Eh

Report data

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