Temephos_CONF149_water

Title:	Temephos_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392203
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_CONF149_water
S	-0.031764	-3.267102	-0.679489
S	-5.013310	1.595687	-1.408823
S	4.251012	1.717141	1.478927
P	-5.517200	1.004854	0.341711
P	5.382436	1.107327	0.063194
O	-4.363933	0.285120	1.214602
O	5.142946	-0.435369	-0.395656
O	-6.677008	-0.081063	0.452532
O	-6.019911	2.108386	1.373214
O	5.262918	1.982762	-1.255673
O	6.954527	1.075601	0.306504
C	-1.275488	-2.126790	-0.148674
C	1.467474	-2.339001	-0.544642
C	-3.361000	-0.512971	0.709387
C	3.901457	-1.027928	-0.435916
C	-1.051981	-1.150441	0.817679
C	1.662732	-1.167015	-1.270861
C	-2.551814	-2.283395	-0.679991
C	2.499675	-2.846142	0.235333
C	-2.089376	-0.331187	1.231220
C	2.874832	-0.501812	-1.209929
C	-3.601215	-1.489425	-0.243887
C	3.722124	-2.192422	0.289159
C	-7.890877	0.079919	-0.294920
C	-5.391512	3.395237	1.442766
C	5.976686	1.672352	-2.465171
C	7.508250	0.448697	1.470437
H	-0.069580	-1.014733	1.250711
H	0.870296	-0.768747	-1.891013
H	-2.742072	-3.030039	-1.440460
H	2.354597	-3.751032	0.810398
H	-1.912766	0.433943	1.976107
H	3.019863	0.400821	-1.789465
H	-4.590232	-1.649956	-0.651992
H	4.527898	-2.586625	0.894480
H	-8.490179	-0.806472	-0.107879
H	-7.684856	0.157115	-1.362330
H	-8.440348	0.961495	0.034703
H	-4.350208	3.308636	1.752770
H	-5.443862	3.907543	0.482540
H	-5.939555	3.967658	2.185823
H	7.038332	1.886613	-2.353219
H	5.840081	0.631698	-2.757194
H	5.561848	2.312745	-3.238415
H	7.103289	0.891543	2.380179
H	7.314144	-0.623693	1.468958
H	8.580508	0.618876	1.434572

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	1.768409
S1	C12	1.768877
S2	P4	1.915035
S3	P5	1.912144
P4	O6	1.615543
P4	O9	1.592011
P4	O8	1.592687
P5	O11	1.591124
P5	O10	1.587476
P5	O7	1.627209
O6	C14	1.377703
O7	C15	1.376242
O8	C24	1.434600
O9	C25	1.433774
O10	C26	1.438299
O11	C27	1.433303
C12	C18	1.391341
C12	C16	1.391780
C13	C17	1.392505
C13	C19	1.389601
C14	C20	1.386500
C14	C22	1.385603
C15	C21	1.389192
C15	C23	1.383452
C16	C20	1.385057
C16	H28	1.082148
C17	C21	1.383978
C17	H29	1.082202
C18	H30	1.082584
C18	C22	1.386296
C19	C23	1.387310
C19	H31	1.081930
C20	H32	1.082345
C21	H33	1.082424
C22	H34	1.081885
C23	H35	1.082165
C24	H38	1.089838
C24	H37	1.089848
C24	H36	1.086203
C25	H39	1.089916
C25	H41	1.086347
C25	H40	1.089602
C26	H43	1.089449
C26	H42	1.088822
C26	H44	1.086324
C27	H45	1.089833
C27	H47	1.086271
C27	H46	1.089816

Solvation input


CPCM Dielectric	-0.03839011Eh
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	-2950.72182674	Eh
Nuclear Repulsion	3280.15727433	Eh
Electronic Energy	-6230.87910107	Eh
One Electron Energy	-10592.18405364	Eh
Two Electron Energy	4361.30495256	Eh
Potential Energy	-5893.26558709	Eh
Kinetic Energy	2942.54376034	Eh
Virial Ratio	2.00277925
Dispersion correction	-0.023523993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.29899	-1.30550	0.99349
y	3.01511	-3.27826	-0.26315
z	-1.40181	1.00766	-0.39415
μ [Debye]			2.79785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72182674	Eh
Final Single Point Energy	-2950.74535074
CPCM Dielectric	-0.03839011	Eh
Nuclear Repulsion	3280.15727433	Eh
Dispersion correction	-0.023523993	Eh

Report data

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