Temephos_CONF116_water

Title:	Temephos_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392230
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_CONF116_water
S	-0.038277	-3.390052	0.041539
S	-4.017237	2.084125	-0.748842
S	4.897828	1.056957	1.622900
P	-5.360208	1.014554	0.102335
P	5.416896	0.950826	-0.217763
O	-4.825680	-0.102449	1.144930
O	4.291021	0.428652	-1.255869
O	-6.294904	0.127690	-0.833343
O	-6.430747	1.766614	1.007642
O	5.875455	2.303132	-0.922271
O	6.605465	-0.035182	-0.601220
C	-1.444943	-2.366448	0.357426
C	1.224877	-2.207459	-0.327979
C	-3.702701	-0.858775	0.864600
C	3.298362	-0.469961	-0.925613
C	-1.390950	-1.315040	1.269998
C	0.968312	-1.021669	-1.010628
C	-2.640852	-2.665735	-0.282672
C	2.531133	-2.523393	0.029664
C	-2.515092	-0.544606	1.507961
C	2.001387	-0.143313	-1.289353
C	-3.780615	-1.918889	-0.020914
C	3.574657	-1.665434	-0.282296
C	-6.791682	0.642445	-2.077145
C	-6.025278	2.773666	1.944659
C	5.193917	3.538100	-0.665216
C	7.834501	-0.029888	0.137560
H	-0.467693	-1.081270	1.783855
H	-0.037498	-0.764348	-1.315557
H	-2.690958	-3.477652	-0.996282
H	2.747895	-3.440907	0.561885
H	-2.474513	0.283950	2.202842
H	1.799395	0.789323	-1.800251
H	-4.712334	-2.163524	-0.513070
H	4.585501	-1.941358	-0.012311
H	-7.422307	1.517299	-1.917801
H	-7.386222	-0.150702	-2.522988
H	-5.971985	0.899854	-2.747598
H	-6.935254	3.170443	2.387022
H	-5.399672	2.348977	2.730377
H	-5.485802	3.578833	1.445567
H	4.150794	3.484732	-0.977842
H	5.244977	3.798804	0.391826
H	5.703782	4.299942	-1.248952
H	7.660436	-0.268216	1.186798
H	8.464184	-0.796694	-0.305332
H	8.336717	0.934515	0.060504

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	1.769358
S1	C12	1.768123
S2	P4	1.916261
S3	P5	1.915394
P4	O8	1.592381
P4	O9	1.590984
P4	O6	1.618771
P5	O11	1.591209
P5	O7	1.618000
P5	O10	1.592275
O6	C14	1.382641
O7	C15	1.379111
O8	C24	1.434853
O9	C25	1.434071
O10	C26	1.433777
O11	C27	1.433999
C12	C16	1.393256
C12	C18	1.389063
C13	C17	1.392097
C13	C19	1.390693
C14	C20	1.386734
C14	C22	1.383491
C15	C21	1.386056
C15	C23	1.385407
C16	C20	1.383434
C16	H28	1.082174
C17	H29	1.082058
C17	C21	1.384356
C18	C22	1.387572
C18	H30	1.082109
C19	C23	1.386490
C19	H31	1.082625
C20	H32	1.082133
C21	H33	1.082417
C22	H34	1.081741
C23	H35	1.082050
C24	H38	1.089803
C24	H36	1.090160
C24	H37	1.086893
C25	H41	1.090147
C25	H39	1.086818
C25	H40	1.090457
C26	H43	1.089914
C26	H44	1.086790
C26	H42	1.090270
C27	H47	1.090060
C27	H46	1.086575
C27	H45	1.089954

Solvation input


CPCM Dielectric	-0.03529550Eh
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	-2950.72134598	Eh
Nuclear Repulsion	3298.00503976	Eh
Electronic Energy	-6248.72638574	Eh
One Electron Energy	-10628.07990447	Eh
Two Electron Energy	4379.35351873	Eh
Potential Energy	-5893.27996907	Eh
Kinetic Energy	2942.55862309	Eh
Virial Ratio	2.00277402
Dispersion correction	-0.023343441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21357	-0.10826	-0.32182
y	8.42591	-7.39552	1.03040
z	-1.14534	0.86283	-0.28251
μ [Debye]			2.83624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72134598	Eh
Final Single Point Energy	-2950.74468942
CPCM Dielectric	-0.0352955	Eh
Nuclear Repulsion	3298.00503976	Eh
Dispersion correction	-0.023343441	Eh

Report data

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