Temephos_CONF98_water

Title:	Temephos_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391885
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_CONF98_water
S	0.006680	-3.861730	0.199893
S	-3.527069	1.855877	-1.281257
S	4.412439	1.235768	1.763977
P	-4.739702	1.276844	0.082490
P	4.733637	1.170108	-0.123753
O	-4.710094	-0.300978	0.435647
O	4.606624	-0.283498	-0.824545
O	-6.294520	1.489255	-0.185223
O	-4.581036	1.901701	1.538729
O	3.781974	2.039066	-1.058436
O	6.178209	1.602733	-0.632018
C	-1.364294	-2.739868	0.244471
C	1.356784	-2.754257	-0.099238
C	-3.572707	-1.078703	0.367668
C	3.517368	-1.099036	-0.572558
C	-2.487604	-3.013840	-0.526541
C	1.300107	-1.807700	-1.118673
C	-1.357174	-1.627753	1.082292
C	2.508952	-2.875639	0.668643
C	-3.597575	-2.183405	-0.464541
C	2.375397	-0.967510	-1.348514
C	-2.455675	-0.788038	1.138651
C	3.598446	-2.050099	0.429099
C	-6.851894	1.267437	-1.486908
C	-4.434863	3.316985	1.714645
C	3.329963	3.336586	-0.649138
C	7.355193	1.203511	0.083166
H	-2.499816	-3.868467	-1.190182
H	0.414729	-1.716948	-1.734216
H	-0.493158	-1.409634	1.696389
H	2.559139	-3.604102	1.467459
H	-4.471840	-2.392842	-1.066995
H	2.331595	-0.232410	-2.141202
H	-2.445536	0.067406	1.801506
H	4.495860	-2.142415	1.026044
H	-6.687036	0.242526	-1.819277
H	-6.427547	1.958843	-2.213963
H	-7.919963	1.446657	-1.400350
H	-4.326650	3.486293	2.782339
H	-3.547799	3.684470	1.199615
H	-5.313745	3.851355	1.354604
H	2.768317	3.277186	0.282397
H	4.166125	4.024511	-0.527780
H	2.679219	3.699351	-1.439724
H	8.201295	1.617074	-0.458361
H	7.347361	1.600147	1.097888
H	7.448161	0.118056	0.117205

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	1.771654
S1	C12	1.772042
S2	P4	1.914566
S3	P5	1.915986
P4	O9	1.592562
P4	O8	1.591932
P4	O6	1.617133
P5	O10	1.591974
P5	O11	1.591316
P5	O7	1.618707
O6	C14	1.379539
O7	C15	1.383864
O8	C24	1.433266
O9	C25	1.433646
O10	C26	1.433666
O11	C27	1.433931
C12	C16	1.389729
C12	C18	1.392406
C13	C19	1.389916
C13	C17	1.392275
C14	C22	1.388042
C14	C20	1.383314
C15	C23	1.383622
C15	C21	1.386905
C16	H28	1.082107
C16	C20	1.387625
C17	H29	1.082138
C17	C21	1.383833
C18	H30	1.082227
C18	C22	1.383836
C19	H31	1.082259
C19	C23	1.387766
C20	H32	1.082199
C21	H33	1.081963
C22	H34	1.082250
C23	H35	1.081766
C24	H36	1.089995
C24	H37	1.089368
C24	H38	1.086455
C25	H40	1.089580
C25	H39	1.086437
C25	H41	1.089777
C26	H44	1.086321
C26	H43	1.089557
C26	H42	1.089372
C27	H47	1.089961
C27	H45	1.086358
C27	H46	1.089515

Solvation input


CPCM Dielectric	-0.03499330Eh
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	-2950.72177077	Eh
Nuclear Repulsion	3349.91914583	Eh
Electronic Energy	-6300.64091660	Eh
One Electron Energy	-10731.95489713	Eh
Two Electron Energy	4431.31398053	Eh
Potential Energy	-5893.28873316	Eh
Kinetic Energy	2942.56696239	Eh
Virial Ratio	2.00277132
Dispersion correction	-0.023465546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.68719	1.18612	-0.50107
y	10.73282	-9.46187	1.27095
z	-1.13769	0.80024	-0.33745
μ [Debye]			3.57685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72177077	Eh
Final Single Point Energy	-2950.74523632
CPCM Dielectric	-0.0349933	Eh
Nuclear Repulsion	3349.91914583	Eh
Dispersion correction	-0.023465546	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License