Temephos_CONF103_water

Title:	Temephos_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392241
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_CONF103_water
S	-0.145195	-3.870048	-0.441945
S	-2.898445	1.960320	1.917952
S	4.079971	1.124556	-2.869895
P	-4.529892	1.345604	1.124941
P	4.599025	1.113404	-1.025177
O	-4.636094	-0.243346	0.839471
O	4.592502	-0.325782	-0.284919
O	-4.920899	1.915933	-0.309065
O	-5.874352	1.587887	1.940633
O	6.071694	1.603410	-0.675043
O	3.715666	1.969400	-0.016052
C	-1.462578	-2.748583	-0.059927
C	1.252371	-2.782193	-0.384181
C	-3.560077	-1.046636	0.531324
C	3.474756	-1.140735	-0.324711
C	-1.695012	-1.624867	-0.848720
C	1.403285	-1.848155	0.637387
C	-2.296437	-3.018658	1.017547
C	2.236295	-2.904591	-1.358744
C	-2.737655	-0.765283	-0.551036
C	2.507233	-1.013934	0.660590
C	-3.351154	-2.167553	1.314976
C	3.356604	-2.086427	-1.327413
C	-4.836880	3.319674	-0.590526
C	-5.942775	1.325519	3.347739
C	7.193809	1.230060	-1.484470
C	3.266642	3.288518	-0.350357
H	-1.058350	-1.411610	-1.697340
H	0.655949	-1.757516	1.414880
H	-2.119732	-3.884837	1.641163
H	2.128259	-3.625422	-2.158730
H	-2.915641	0.099930	-1.176212
H	2.621317	-0.286035	1.452929
H	-3.999026	-2.371382	2.157415
H	4.121520	-2.178424	-2.086730
H	-3.833395	3.697925	-0.397377
H	-5.558960	3.881038	0.001694
H	-5.068596	3.438600	-1.645118
H	-6.951080	1.580854	3.661431
H	-5.757627	0.272762	3.561653
H	-5.227988	1.939702	3.894537
H	7.349949	0.151672	-1.466503
H	7.061102	1.562585	-2.513342
H	8.061666	1.723514	-1.056153
H	2.658815	3.277291	-1.254391
H	2.662433	3.629315	0.485738
H	4.108663	3.966945	-0.484067

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	1.771992
S1	C12	1.771756
S2	P4	1.915297
S3	P5	1.916384
P4	O9	1.591109
P4	O8	1.592022
P4	O6	1.617880
P5	O11	1.591033
P5	O10	1.591054
P5	O7	1.618419
O6	C14	1.377694
O7	C15	1.383867
O8	C24	1.434144
O9	C25	1.432992
O10	C26	1.433075
O11	C27	1.432988
C12	C16	1.392465
C12	C18	1.388961
C13	C19	1.390274
C13	C17	1.392409
C14	C22	1.383551
C14	C20	1.388179
C15	C21	1.386722
C15	C23	1.383367
C16	H28	1.082115
C16	C20	1.383692
C17	C21	1.383895
C17	H29	1.082230
C18	C22	1.387542
C18	H30	1.081845
C19	C23	1.387612
C19	H31	1.082242
C20	H32	1.082182
C21	H33	1.081967
C22	H34	1.082122
C23	H35	1.081722
C24	H36	1.089662
C24	H37	1.089612
C24	H38	1.086278
C25	H40	1.090108
C25	H39	1.086406
C25	H41	1.089555
C26	H42	1.089781
C26	H43	1.089386
C26	H44	1.086337
C27	H46	1.086400
C27	H47	1.089560
C27	H45	1.089430

Solvation input


CPCM Dielectric	-0.03479796Eh
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	-2950.72148474	Eh
Nuclear Repulsion	3355.51934100	Eh
Electronic Energy	-6306.24082574	Eh
One Electron Energy	-10743.18607210	Eh
Two Electron Energy	4436.94524636	Eh
Potential Energy	-5893.29122379	Eh
Kinetic Energy	2942.56973904	Eh
Virial Ratio	2.00277028
Dispersion correction	-0.023522940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.21756	0.70594	-0.51163
y	10.74631	-9.45319	1.29312
z	2.62190	-1.87981	0.74209
μ [Debye]			4.00656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72148474	Eh
Final Single Point Energy	-2950.74500768
CPCM Dielectric	-0.03479796	Eh
Nuclear Repulsion	3355.519341	Eh
Dispersion correction	-0.023522940	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License