Temephos_CONF132_water

Title:	Temephos_CONF132_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392217
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_CONF132_water
S	-0.007949	-2.992231	0.659031
S	-4.366912	2.223729	1.036626
S	6.432041	-0.537999	0.439913
P	-5.697416	0.948534	0.517004
P	5.711738	0.764998	-0.763210
O	-5.180909	-0.306760	-0.362682
O	4.117879	1.028110	-0.662132
O	-6.894054	1.465285	-0.396514
O	-6.478431	0.191037	1.679189
O	6.259576	2.253761	-0.640066
O	5.850548	0.495213	-2.325711
C	-1.522592	-2.130655	0.350609
C	1.206837	-1.774970	0.245539
C	-3.962228	-0.908689	-0.105459
C	3.184509	0.059391	-0.369539
C	-1.655140	-1.195127	-0.671855
C	1.252202	-0.549794	0.906275
C	-2.625940	-2.455529	1.133468
C	2.158856	-2.071455	-0.720878
C	-2.871282	-0.570060	-0.888992
C	2.235942	0.371067	0.594669
C	-3.852323	-1.850894	0.902181
C	3.157659	-1.158634	-1.028799
C	-6.637578	2.300596	-1.533519
C	-6.869756	0.875078	2.877046
C	6.513512	2.843082	0.642110
C	7.109953	0.110149	-2.894181
H	-0.811666	-0.939218	-1.299301
H	0.519575	-0.309214	1.665480
H	-2.536160	-3.174897	1.937422
H	2.123295	-3.014273	-1.250230
H	-2.972803	0.165076	-1.676624
H	2.274166	1.325015	1.104280
H	-4.707821	-2.112668	1.510844
H	3.878413	-1.399460	-1.798812
H	-6.011068	1.789981	-2.264859
H	-6.160071	3.232883	-1.233083
H	-7.602974	2.518964	-1.981485
H	-7.356457	0.136643	3.507856
H	-6.001723	1.278059	3.397175
H	-7.571556	1.679818	2.659920
H	5.610322	2.870756	1.251428
H	7.294174	2.298768	1.172035
H	6.847253	3.859418	0.452976
H	6.934158	-0.049272	-3.954267
H	7.854330	0.895661	-2.767652
H	7.474653	-0.814134	-2.446508

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	1.768730
S1	C12	1.769627
S2	P4	1.914777
S3	P5	1.914195
P4	O9	1.591999
P4	O8	1.591694
P4	O6	1.617526
P5	O11	1.591685
P5	O7	1.618589
P5	O10	1.591134
O6	C14	1.383353
O7	C15	1.376665
O8	C24	1.433982
O9	C25	1.433844
O10	C26	1.433791
O11	C27	1.434410
C12	C18	1.391326
C12	C16	1.392198
C13	C19	1.388598
C13	C17	1.392726
C14	C20	1.385192
C14	C22	1.383896
C15	C23	1.385254
C15	C21	1.388027
C16	C20	1.384507
C16	H28	1.081955
C17	H29	1.082134
C17	C21	1.383050
C18	C22	1.386756
C18	H30	1.082540
C19	C23	1.387683
C19	H31	1.081843
C20	H32	1.082172
C21	H33	1.082211
C22	H34	1.082069
C23	H35	1.081852
C24	H37	1.089694
C24	H36	1.090000
C24	H38	1.086438
C25	H41	1.089621
C25	H40	1.089224
C25	H39	1.086317
C26	H44	1.086321
C26	H42	1.089856
C26	H43	1.089280
C27	H46	1.089558
C27	H45	1.086325
C27	H47	1.089824

Solvation input


CPCM Dielectric	-0.03589677Eh
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	-2950.72180286	Eh
Nuclear Repulsion	3266.05385016	Eh
Electronic Energy	-6216.77565302	Eh
One Electron Energy	-10564.09368648	Eh
Two Electron Energy	4347.31803346	Eh
Potential Energy	-5893.29637209	Eh
Kinetic Energy	2942.57456923	Eh
Virial Ratio	2.00276874
Dispersion correction	-0.023206019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61136	0.34055	-0.27081
y	7.96325	-6.70291	1.26034
z	-2.08912	1.34385	-0.74527
μ [Debye]			3.78483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72180286	Eh
Final Single Point Energy	-2950.74500887
CPCM Dielectric	-0.03589677	Eh
Nuclear Repulsion	3266.05385016	Eh
Dispersion correction	-0.023206019	Eh

Report data

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