Temephos_CONF481_water

Title:	Temephos_CONF481_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392074
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_CONF481_water
S	-0.010165	-2.778181	1.235325
S	-4.553470	2.526158	-0.712042
S	6.334403	-0.483591	0.692766
P	-5.635837	1.041085	-0.176504
P	5.714490	0.670028	-0.705155
O	-5.131951	-0.439281	-0.588655
O	4.120885	0.963986	-0.730880
O	-7.076227	1.059326	-0.844669
O	-5.839660	0.839589	1.394112
O	6.298112	2.150357	-0.735684
O	5.932330	0.210577	-2.212698
C	-1.508230	-2.015513	0.681247
C	1.213204	-1.654679	0.625766
C	-3.921198	-0.943968	-0.148453
C	3.178848	0.061332	-0.286938
C	-2.653897	-2.190888	1.450895
C	2.130613	-2.087235	-0.323244
C	-1.583728	-1.305228	-0.513583
C	1.285786	-0.353293	1.115440
C	-3.865881	-1.661036	1.034586
C	3.121668	-1.231037	-0.782099
C	-2.787494	-0.756192	-0.922737
C	2.265625	0.508873	0.656657
C	-8.048345	0.025313	-0.608682
C	-5.992025	1.962142	2.272162
C	6.452820	2.903486	0.475338
C	7.210362	-0.272959	-2.652051
H	-2.608932	-2.734580	2.386053
H	2.074664	-3.092659	-0.718963
H	-0.706306	-1.169953	-1.132183
H	0.578689	-0.008121	1.858585
H	-4.754623	-1.809766	1.633126
H	3.819470	-1.576474	-1.533840
H	-2.843851	-0.205503	-1.852122
H	2.326482	1.520478	1.036326
H	-8.095934	-0.255424	0.442677
H	-7.825351	-0.852624	-1.212716
H	-9.009962	0.432357	-0.908482
H	-6.852577	2.570003	1.993507
H	-6.149663	1.555420	3.267314
H	-5.094641	2.579444	2.271007
H	6.812172	3.886368	0.183144
H	5.502740	3.010980	0.998931
H	7.181067	2.432529	1.134836
H	7.968992	0.506167	-2.582771
H	7.520962	-1.139235	-2.068189
H	7.089120	-0.564383	-3.691462

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	1.769308
S1	C12	1.769990
S2	P4	1.914095
S3	P5	1.915545
P4	O9	1.596552
P4	O8	1.587923
P4	O6	1.617174
P5	O11	1.590986
P5	O7	1.620694
P5	O10	1.591515
O6	C14	1.383622
O7	C15	1.378152
O8	C24	1.438710
O9	C25	1.433287
O10	C26	1.434473
O11	C27	1.435341
C12	C16	1.391283
C12	C18	1.392057
C13	C19	1.392356
C13	C17	1.389015
C14	C20	1.384495
C14	C22	1.385662
C15	C23	1.387314
C15	C21	1.385161
C16	H28	1.082656
C16	C20	1.386709
C17	H29	1.081943
C17	C21	1.387737
C18	C22	1.384883
C18	H30	1.082051
C19	H31	1.082310
C19	C23	1.383436
C20	H32	1.081773
C21	H33	1.082298
C22	H34	1.081754
C23	H35	1.082218
C24	H36	1.089235
C24	H38	1.086403
C24	H37	1.088741
C25	H41	1.089202
C25	H39	1.089813
C25	H40	1.086554
C26	H42	1.086540
C26	H43	1.090118
C26	H44	1.089533
C27	H47	1.086279
C27	H46	1.089863
C27	H45	1.089659

Solvation input


CPCM Dielectric	-0.03817308Eh
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	-2950.72131758	Eh
Nuclear Repulsion	3269.97562649	Eh
Electronic Energy	-6220.69694407	Eh
One Electron Energy	-10571.85473904	Eh
Two Electron Energy	4351.15779497	Eh
Potential Energy	-5893.27615524	Eh
Kinetic Energy	2942.55483765	Eh
Virial Ratio	2.00277530
Dispersion correction	-0.023526423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.54807	1.83434	-0.71372
y	3.22973	-3.15365	0.07607
z	2.88761	-2.24742	0.64018
μ [Debye]			2.44465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72131758	Eh
Final Single Point Energy	-2950.744844
CPCM Dielectric	-0.03817308	Eh
Nuclear Repulsion	3269.97562649	Eh
Dispersion correction	-0.023526423	Eh

Report data

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