Temephos_CONF63_water

Title:	Temephos_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391990
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_CONF63_water
S	0.133390	-2.735405	0.679952
S	-6.252788	-0.573150	1.646183
S	5.231019	1.725322	1.292877
P	-6.032161	0.453862	0.046113
P	5.983280	0.973660	-0.300750
O	-4.510071	0.756211	-0.409522
O	4.998570	0.060902	-1.203157
O	-6.639827	1.926128	0.032777
O	-6.619248	-0.145068	-1.305994
O	6.547575	1.991589	-1.389651
O	7.212527	-0.024606	-0.140601
C	-1.225590	-1.660521	0.322117
C	1.545514	-1.824754	0.122890
C	-3.445862	-0.081893	-0.154138
C	3.864094	-0.563313	-0.724363
C	-1.307434	-0.385508	0.876965
C	1.499401	-0.904389	-0.919589
C	-2.265652	-2.136298	-0.467472
C	2.765501	-2.111358	0.730066
C	-2.414073	0.408686	0.632623
C	2.655947	-0.260327	-1.330142
C	-3.386584	-1.351920	-0.701431
C	3.929050	-1.492216	0.301151
C	-6.503311	2.777226	1.178367
C	-7.941765	-0.698634	-1.348509
C	5.800032	3.160728	-1.748768
C	8.322757	0.312273	0.702348
H	-0.509849	-0.008832	1.503943
H	0.565377	-0.673861	-1.414618
H	-2.206984	-3.121193	-0.911311
H	2.818746	-2.820440	1.546536
H	-2.481442	1.400684	1.060038
H	2.617081	0.466335	-2.131517
H	-4.187128	-1.725475	-1.326653
H	4.872549	-1.738854	0.770827
H	-5.455100	2.935109	1.432737
H	-7.026697	2.359145	2.037515
H	-6.952344	3.729971	0.911889
H	-8.691676	0.051372	-1.098333
H	-8.102107	-1.036707	-2.368250
H	-8.032097	-1.545824	-0.669292
H	4.827648	2.896092	-2.164410
H	5.661642	3.814470	-0.888053
H	6.381372	3.679631	-2.505667
H	8.822719	1.216027	0.355214
H	8.001377	0.446541	1.734783
H	9.015979	-0.522372	0.648187

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	1.770225
S1	C12	1.769251
S2	P4	1.914067
S3	P5	1.915865
P4	O6	1.617336
P4	O8	1.592797
P4	O9	1.591094
P5	O7	1.617751
P5	O10	1.593836
P5	O11	1.591613
O6	C14	1.378470
O7	C15	1.380552
O8	C24	1.433660
O9	C25	1.434327
O10	C26	1.433413
O11	C27	1.434106
C12	C18	1.389800
C12	C16	1.392915
C13	C19	1.392542
C13	C17	1.391388
C14	C20	1.387173
C14	C22	1.384201
C15	C21	1.385059
C15	C23	1.385193
C16	C20	1.383870
C16	H28	1.082187
C17	C21	1.385990
C17	H29	1.081942
C18	C22	1.387975
C18	H30	1.081875
C19	C23	1.386056
C19	H31	1.082708
C20	H32	1.082258
C21	H33	1.082474
C22	H34	1.082274
C23	H35	1.082412
C24	H38	1.086446
C24	H36	1.090127
C24	H37	1.089431
C25	H40	1.086220
C25	H41	1.089599
C25	H39	1.089708
C26	H43	1.089661
C26	H44	1.086330
C26	H42	1.090101
C27	H46	1.089603
C27	H45	1.089603
C27	H47	1.086334

Solvation input


CPCM Dielectric	-0.03703281Eh
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	-2950.72146266	Eh
Nuclear Repulsion	3239.18795843	Eh
Electronic Energy	-6189.90942109	Eh
One Electron Energy	-10510.17946993	Eh
Two Electron Energy	4320.27004885	Eh
Potential Energy	-5893.26247372	Eh
Kinetic Energy	2942.54101106	Eh
Virial Ratio	2.00278006
Dispersion correction	-0.023047516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28252	0.20211	-0.08041
y	8.23192	-6.82161	1.41031
z	-3.33575	2.13197	-1.20379
μ [Debye]			4.71745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72146266	Eh
Final Single Point Energy	-2950.74451018
CPCM Dielectric	-0.03703281	Eh
Nuclear Repulsion	3239.18795843	Eh
Dispersion correction	-0.023047516	Eh

Report data

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