Temephos_CONF211_water

Title:	Temephos_CONF211_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392165
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_CONF211_water
S	-0.141850	-3.090006	-0.071081
S	-5.474242	1.202587	-1.962127
S	6.079917	-0.038514	1.803580
P	-5.807474	0.938505	-0.093509
P	5.754259	0.815486	0.120213
O	-4.513092	0.786761	0.862472
O	4.815705	0.016073	-0.927086
O	-6.636150	-0.357674	0.317097
O	-6.583598	2.093742	0.678671
O	5.023307	2.231050	0.129134
O	7.014740	1.108981	-0.803932
C	-1.414315	-1.886130	0.182306
C	1.311576	-2.106883	-0.294469
C	-3.502763	-0.119784	0.596892
C	3.660424	-0.675532	-0.652585
C	-2.475258	-2.237883	1.011594
C	1.653865	-1.086957	0.587509
C	-1.413885	-0.643829	-0.446213
C	2.162952	-2.411826	-1.350431
C	-3.531837	-1.361466	1.207576
C	2.813092	-0.353107	0.400138
C	-2.451546	0.247073	-0.228212
C	3.346294	-1.710589	-1.519462
C	-7.761175	-0.788249	-0.460771
C	-6.273552	3.475522	0.455660
C	5.424708	3.257583	1.047091
C	8.081838	0.160120	-0.934523
H	-2.482173	-3.194843	1.517661
H	1.007696	-0.843069	1.420464
H	-0.603153	-0.357436	-1.102624
H	1.907602	-3.196938	-2.050126
H	-4.351221	-1.634138	1.859676
H	3.035585	0.456796	1.081102
H	-2.439712	1.221412	-0.697783
H	4.011210	-1.953507	-2.338030
H	-8.553513	-0.040016	-0.453535
H	-8.126165	-1.700165	0.003265
H	-7.467726	-0.997863	-1.488778
H	-6.413759	3.744136	-0.591014
H	-6.961945	4.049821	1.069433
H	-5.250820	3.702687	0.756445
H	5.287761	2.933437	2.078274
H	6.464083	3.543828	0.888520
H	4.784250	4.112836	0.850354
H	7.719523	-0.795290	-1.313428
H	8.782862	0.583159	-1.648609
H	8.585308	0.007780	0.019191

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	1.768864
S1	C12	1.769941
S2	P4	1.916381
S3	P5	1.915488
P4	O6	1.616277
P4	O9	1.591604
P4	O8	1.592288
P5	O10	1.593170
P5	O11	1.590282
P5	O7	1.617646
O6	C14	1.383156
O7	C15	1.374170
O8	C24	1.433930
O9	C25	1.433589
O10	C26	1.434412
O11	C27	1.433907
C12	C16	1.391779
C12	C18	1.392246
C13	C17	1.391149
C13	C19	1.390283
C14	C22	1.385799
C14	C20	1.384036
C15	C21	1.389300
C15	C23	1.386181
C16	C20	1.386678
C16	H28	1.082554
C17	C21	1.384721
C17	H29	1.082049
C18	H30	1.081750
C18	C22	1.384908
C19	C23	1.385858
C19	H31	1.082210
C20	H32	1.082116
C21	H33	1.081276
C22	H34	1.081653
C23	H35	1.082209
C24	H38	1.089426
C24	H37	1.086342
C24	H36	1.089819
C25	H41	1.089980
C25	H40	1.086472
C25	H39	1.089650
C26	H42	1.089570
C26	H43	1.089670
C26	H44	1.086439
C27	H47	1.089156
C27	H46	1.086423
C27	H45	1.089793

Solvation input


CPCM Dielectric	-0.03480418Eh
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	-2950.72053346	Eh
Nuclear Repulsion	3248.92485684	Eh
Electronic Energy	-6199.64539031	Eh
One Electron Energy	-10529.67573133	Eh
Two Electron Energy	4330.03034102	Eh
Potential Energy	-5893.26467098	Eh
Kinetic Energy	2942.54413751	Eh
Virial Ratio	2.00277868
Dispersion correction	-0.022706026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74610	0.82294	0.07684
y	7.71789	-6.44466	1.27324
z	0.12331	-0.07896	0.04435
μ [Debye]			3.24416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72053346	Eh
Final Single Point Energy	-2950.74323949
CPCM Dielectric	-0.03480418	Eh
Nuclear Repulsion	3248.92485684	Eh
Dispersion correction	-0.022706026	Eh

Report data

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