Temephos_CONF486_water

Title:	Temephos_CONF486_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392071
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_CONF486_water
S	-0.265839	-3.005063	-0.731882
S	-4.163016	2.543471	0.967002
S	5.865503	-0.269407	-2.275071
P	-5.496574	1.168257	1.013466
P	5.731720	0.581174	-0.563903
O	-5.006002	-0.282328	1.536023
O	4.239722	0.749975	0.036168
O	-6.265819	0.883022	-0.354303
O	-6.690992	1.309206	2.053871
O	6.457858	-0.119325	0.668311
O	6.266357	2.076113	-0.444303
C	-1.648882	-2.130024	-0.057099
C	1.064371	-1.862671	-0.489045
C	-3.887285	-0.883575	0.985295
C	3.217574	-0.153845	-0.162500
C	-2.868618	-2.216307	-0.718745
C	0.957326	-0.525021	-0.861861
C	-1.561553	-1.423469	1.140078
C	2.260670	-2.335865	0.035987
C	-3.996314	-1.601580	-0.192832
C	2.030399	0.331734	-0.690833
C	-2.675967	-0.781751	1.651987
C	3.346375	-1.485791	0.192819
C	-5.790827	1.255381	-1.652640
C	-7.477437	2.508503	2.064075
C	7.820162	-0.553337	0.560921
C	6.062736	3.020485	-1.503867
H	-2.947999	-2.757844	-1.652486
H	0.036592	-0.143249	-1.283404
H	-0.623040	-1.360629	1.674980
H	2.353393	-3.370338	0.339635
H	-4.946129	-1.683796	-0.704952
H	1.947095	1.373322	-0.972800
H	-2.608277	-0.226266	2.577774
H	4.265002	-1.865629	0.620077
H	-5.170415	2.149921	-1.611041
H	-6.665433	1.455436	-2.266512
H	-5.218365	0.438868	-2.090019
H	-6.861775	3.376824	2.298379
H	-7.975863	2.663439	1.106923
H	-8.227445	2.380559	2.839254
H	8.053358	-1.073280	1.485775
H	7.948496	-1.236048	-0.278806
H	8.492549	0.296470	0.446291
H	6.527765	3.948752	-1.183566
H	6.534228	2.679949	-2.425136
H	5.001112	3.193646	-1.680356

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	1.770166
S1	C12	1.770264
S2	P4	1.916181
S3	P5	1.915589
P4	O9	1.590265
P4	O8	1.594957
P4	O6	1.618000
P5	O11	1.592163
P5	O7	1.616984
P5	O10	1.592585
O6	C14	1.384315
O7	C15	1.378821
O8	C24	1.431764
O9	C25	1.434194
O10	C26	1.433796
O11	C27	1.433867
C12	C16	1.390315
C12	C18	1.392867
C13	C19	1.389497
C13	C17	1.392752
C14	C22	1.386412
C14	C20	1.383980
C15	C23	1.384529
C15	C21	1.387194
C16	H28	1.082329
C16	C20	1.387866
C17	H29	1.082220
C17	C21	1.383750
C18	H30	1.082070
C18	C22	1.384114
C19	C23	1.387796
C19	H31	1.082097
C20	H32	1.082208
C21	H33	1.082289
C22	H34	1.081770
C23	H35	1.081990
C24	H38	1.088902
C24	H36	1.089423
C24	H37	1.087105
C25	H39	1.089917
C25	H40	1.090217
C25	H41	1.086179
C26	H42	1.086313
C26	H43	1.089819
C26	H44	1.089686
C27	H45	1.086519
C27	H46	1.089498
C27	H47	1.090036

Solvation input


CPCM Dielectric	-0.03695288Eh
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	-2950.72030824	Eh
Nuclear Repulsion	3273.28100250	Eh
Electronic Energy	-6224.00131074	Eh
One Electron Energy	-10578.25431719	Eh
Two Electron Energy	4354.25300645	Eh
Potential Energy	-5893.27029004	Eh
Kinetic Energy	2942.54998180	Eh
Virial Ratio	2.00277661
Dispersion correction	-0.023556940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32719	-0.00312	-0.33031
y	7.81333	-6.75546	1.05787
z	-3.07301	2.63791	-0.43510
μ [Debye]			3.02624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72030824	Eh
Final Single Point Energy	-2950.74386518
CPCM Dielectric	-0.03695288	Eh
Nuclear Repulsion	3273.2810025	Eh
Dispersion correction	-0.023556940	Eh

Report data

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