Temephos_CONF234_water

Title:	Temephos_CONF234_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392151
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_CONF234_water
S	-0.134942	-3.017061	-0.472034
S	-6.620606	-0.882421	0.664134
S	5.617931	0.779446	-2.523717
P	-5.730736	0.788744	0.961301
P	5.697962	0.969637	-0.619556
O	-4.383076	1.054811	0.104899
O	5.019354	-0.208223	0.253272
O	-5.204488	1.079320	2.434306
O	-6.535992	2.119341	0.622422
O	7.141990	1.021436	0.046777
O	4.993199	2.239310	0.032031
C	-1.374338	-1.769262	-0.286103
C	1.366794	-2.107134	-0.260772
C	-3.397520	0.091186	-0.005863
C	3.798417	-0.800458	0.028193
C	-1.394978	-0.922353	0.819070
C	2.432469	-2.739757	0.370808
C	-2.376757	-1.679244	-1.244409
C	1.533801	-0.816370	-0.750340
C	-2.400487	0.019044	0.956180
C	3.652070	-2.095273	0.499390
C	-3.403185	-0.757217	-1.098036
C	2.738926	-0.151268	-0.591081
C	-5.940096	0.673127	3.597076
C	-7.243737	2.255122	-0.618116
C	8.206392	0.172505	-0.405499
C	5.164758	3.546886	-0.535289
H	-0.623015	-0.986185	1.574873
H	2.320448	-3.739028	0.771557
H	-2.361794	-2.323830	-2.113352
H	0.722037	-0.305656	-1.251233
H	-2.402529	0.689053	1.805696
H	4.479057	-2.593415	0.988273
H	-4.183039	-0.685913	-1.844189
H	2.821274	0.862745	-0.957191
H	-5.321229	0.923688	4.454112
H	-6.125087	-0.400200	3.586558
H	-6.886490	1.207739	3.667388
H	-7.739280	3.221357	-0.587529
H	-6.558095	2.229363	-1.464752
H	-7.991325	1.470010	-0.729901
H	8.419307	0.342558	-1.460221
H	9.079736	0.433771	0.185251
H	7.965472	-0.877950	-0.245075
H	4.555702	4.222507	0.058364
H	6.206300	3.862339	-0.484558
H	4.825504	3.569928	-1.570347

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	1.768562
S1	C12	1.768523
S2	P4	1.916499
S3	P5	1.915309
P4	O9	1.591780
P4	O8	1.590948
P4	O6	1.618766
P5	O11	1.591643
P5	O10	1.591194
P5	O7	1.615454
O6	C14	1.382809
O7	C15	1.375533
O8	C24	1.434624
O9	C25	1.434669
O10	C26	1.434639
O11	C27	1.435632
C12	C18	1.389711
C12	C16	1.392511
C13	C19	1.390554
C13	C17	1.390960
C14	C20	1.387374
C14	C22	1.382990
C15	C21	1.385637
C15	C23	1.388333
C16	C20	1.384224
C16	H28	1.082238
C17	C21	1.385395
C17	H29	1.082447
C18	H30	1.082024
C18	C22	1.387485
C19	C23	1.385659
C19	H31	1.081981
C20	H32	1.081940
C21	H33	1.082155
C22	H34	1.081666
C23	H35	1.081222
C24	H36	1.086411
C24	H38	1.089227
C24	H37	1.089203
C25	H40	1.089753
C25	H39	1.086328
C25	H41	1.089855
C26	H43	1.086267
C26	H42	1.089353
C26	H44	1.089603
C27	H46	1.089447
C27	H45	1.086203
C27	H47	1.089481

Solvation input


CPCM Dielectric	-0.03526318Eh
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	-2950.72104963	Eh
Nuclear Repulsion	3253.33198653	Eh
Electronic Energy	-6204.05303616	Eh
One Electron Energy	-10538.44871194	Eh
Two Electron Energy	4334.39567577	Eh
Potential Energy	-5893.27867710	Eh
Kinetic Energy	2942.55762746	Eh
Virial Ratio	2.00277426
Dispersion correction	-0.022879954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.33033	-0.84713	0.48320
y	9.15376	-7.40603	1.74773
z	3.85898	-2.87525	0.98373
μ [Debye]			5.24359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72104963	Eh
Final Single Point Energy	-2950.74392959
CPCM Dielectric	-0.03526318	Eh
Nuclear Repulsion	3253.33198653	Eh
Dispersion correction	-0.022879954	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License