Temephos_CONF710_water

Title:	Temephos_CONF710_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391954
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_CONF710_water
S	-0.041548	-3.323813	0.828715
S	-3.711176	2.343360	-0.628980
S	6.300044	-0.443548	0.775197
P	-5.156078	1.216505	-0.079423
P	5.405144	0.860009	-0.307828
O	-5.018670	-0.366791	-0.384335
O	4.150309	0.334159	-1.179544
O	-6.519977	1.558333	-0.818503
O	-5.466469	1.161856	1.487746
O	4.740022	2.099956	0.437089
O	6.257104	1.576238	-1.445948
C	-1.519567	-2.423734	0.454505
C	1.201221	-2.203592	0.248661
C	-3.852417	-1.050041	-0.092693
C	3.192919	-0.514754	-0.656179
C	-2.497349	-2.294369	1.432737
C	1.125816	-0.836298	0.501180
C	-1.730415	-1.883680	-0.812038
C	2.292931	-2.718915	-0.440894
C	-3.674895	-1.611371	1.159017
C	2.115304	0.013420	0.038393
C	-2.889233	-1.179161	-1.082328
C	3.301295	-1.874855	-0.883288
C	-7.734897	0.830658	-0.567712
C	-5.528031	2.368432	2.258721
C	5.451482	2.811921	1.458536
C	7.151411	0.825086	-2.277701
H	-2.342377	-2.709818	2.419880
H	0.289691	-0.423082	1.049768
H	-0.984155	-1.995207	-1.587722
H	2.358689	-3.778889	-0.649049
H	-4.436345	-1.514629	1.921433
H	2.040515	1.078731	0.212106
H	-3.050161	-0.747283	-2.060947
H	4.146096	-2.273251	-1.429242
H	-7.907643	0.685166	0.497942
H	-7.713411	-0.134713	-1.071060
H	-8.543251	1.429780	-0.977543
H	-4.582625	2.908421	2.212963
H	-6.333982	3.015967	1.913380
H	-5.723823	2.071528	3.285278
H	4.775728	3.576621	1.830573
H	5.729790	2.147435	2.275931
H	6.344731	3.287499	1.054432
H	7.644601	1.540952	-2.929168
H	7.900208	0.306516	-1.679636
H	6.607322	0.102296	-2.885753

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	1.770828
S1	C12	1.770513
S2	P4	1.912997
S3	P5	1.916520
P4	O8	1.588492
P4	O9	1.598546
P4	O6	1.618233
P5	O11	1.591897
P5	O7	1.615864
P5	O10	1.592092
O6	C14	1.382762
O7	C15	1.382447
O8	C24	1.438206
O9	C25	1.433185
O10	C26	1.434024
O11	C27	1.433816
C12	C16	1.389148
C12	C18	1.392927
C13	C19	1.390279
C13	C17	1.392460
C14	C20	1.383251
C14	C22	1.387001
C15	C23	1.383184
C15	C21	1.386597
C16	H28	1.082158
C16	C20	1.388533
C17	H29	1.082036
C17	C21	1.383936
C18	C22	1.382846
C18	H30	1.082140
C19	C23	1.387425
C19	H31	1.082219
C20	H32	1.081870
C21	H33	1.081969
C22	H34	1.081717
C23	H35	1.081884
C24	H37	1.088927
C24	H36	1.089324
C24	H38	1.086437
C25	H39	1.089713
C25	H40	1.090009
C25	H41	1.086419
C26	H44	1.089664
C26	H43	1.089556
C26	H42	1.086196
C27	H46	1.089630
C27	H45	1.086329
C27	H47	1.090039

Solvation input


CPCM Dielectric	-0.03754644Eh
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	-2950.72156319	Eh
Nuclear Repulsion	3300.36279758	Eh
Electronic Energy	-6251.08436078	Eh
One Electron Energy	-10632.87637518	Eh
Two Electron Energy	4381.79201440	Eh
Potential Energy	-5893.28616609	Eh
Kinetic Energy	2942.56460289	Eh
Virial Ratio	2.00277206
Dispersion correction	-0.023646757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.33187	2.78465	-1.54722
y	6.75722	-6.13945	0.61777
z	3.44225	-2.85213	0.59011
μ [Debye]			4.49242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72156319	Eh
Final Single Point Energy	-2950.74520995
CPCM Dielectric	-0.03754644	Eh
Nuclear Repulsion	3300.36279758	Eh
Dispersion correction	-0.023646757	Eh

Report data

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