Temephos_CONF625_water

Title:	Temephos_CONF625_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391992
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_CONF625_water
S	0.107600	-3.040130	0.135330
S	-6.530615	-0.842766	0.746837
S	5.250539	1.064301	2.013725
P	-5.808365	0.731388	-0.070592
P	5.593751	1.197919	0.136761
O	-4.222716	0.984762	0.124693
O	5.166804	-0.101341	-0.743639
O	-6.377545	2.136096	0.412581
O	-5.920021	0.860213	-1.652535
O	4.867478	2.438051	-0.537040
O	7.101385	1.371148	-0.345793
C	-1.163350	-1.810226	0.105404
C	1.580301	-2.091546	-0.115420
C	-3.246560	0.016384	0.098916
C	3.966310	-0.748511	-0.522161
C	-1.151339	-0.732886	0.988246
C	2.754023	-2.553928	0.473166
C	-2.226499	-1.962964	-0.774310
C	1.614374	-0.954662	-0.917256
C	-2.186791	0.183381	0.980769
C	3.950662	-1.885892	0.266379
C	-3.276105	-1.054510	-0.779664
C	2.804629	-0.271965	-1.109032
C	-6.647042	2.394495	1.796373
C	-7.132481	0.521835	-2.339300
C	5.041145	2.780401	-1.923062
C	8.124785	0.475226	0.108097
H	-0.333387	-0.603506	1.684913
H	2.740663	-3.430702	1.108076
H	-2.242708	-2.788967	-1.472930
H	0.714944	-0.588028	-1.393972
H	-2.177831	1.023049	1.663455
H	4.862123	-2.245930	0.724824
H	-4.081713	-1.187110	-1.488868
H	2.825311	0.612100	-1.733575
H	-7.063375	3.396695	1.847308
H	-5.733142	2.354250	2.388721
H	-7.370545	1.682687	2.192639
H	-7.440219	-0.498158	-2.110346
H	-7.934575	1.212153	-2.079657
H	-6.918369	0.602406	-3.401345
H	5.986621	3.299868	-2.069519
H	5.000966	1.904057	-2.568925
H	4.221888	3.445632	-2.180869
H	7.993507	-0.516238	-0.324390
H	9.072746	0.889799	-0.222811
H	8.125661	0.400991	1.195771

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	1.769614
S1	C12	1.768862
S2	P4	1.915149
S3	P5	1.912758
P4	O8	1.590794
P4	O9	1.591102
P4	O6	1.617596
P5	O10	1.587264
P5	O11	1.592428
P5	O7	1.626488
O6	C14	1.375246
O7	C15	1.381690
O8	C24	1.433276
O9	C25	1.433947
O10	C26	1.438201
O11	C27	1.433890
C12	C16	1.392916
C12	C18	1.388348
C13	C17	1.392068
C13	C19	1.391620
C14	C20	1.388763
C14	C22	1.385493
C15	C23	1.386007
C15	C21	1.384079
C16	H28	1.082187
C16	C20	1.382665
C17	C21	1.385993
C17	H29	1.082600
C18	C22	1.388161
C18	H30	1.081949
C19	C23	1.385482
C19	H31	1.081967
C20	H32	1.082212
C21	H33	1.081924
C22	H34	1.081461
C23	H35	1.082614
C24	H37	1.089821
C24	H36	1.086431
C24	H38	1.089566
C25	H40	1.089637
C25	H41	1.086405
C25	H39	1.089729
C26	H43	1.089372
C26	H42	1.088678
C26	H44	1.086360
C27	H47	1.090205
C27	H46	1.086278
C27	H45	1.089624

Solvation input


CPCM Dielectric	-0.03898852Eh
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	-2950.72197267	Eh
Nuclear Repulsion	3264.99882069	Eh
Electronic Energy	-6215.72079336	Eh
One Electron Energy	-10561.60717639	Eh
Two Electron Energy	4345.88638303	Eh
Potential Energy	-5893.27181984	Eh
Kinetic Energy	2942.54984717	Eh
Virial Ratio	2.00277723
Dispersion correction	-0.023587351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.48392	-0.27647	0.20744
y	6.55407	-5.48184	1.07223
z	-7.86907	5.65585	-2.21322
μ [Debye]			6.27317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72197267	Eh
Final Single Point Energy	-2950.74556002
CPCM Dielectric	-0.03898852	Eh
Nuclear Repulsion	3264.99882069	Eh
Dispersion correction	-0.023587351	Eh

Report data

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