Temephos_CONF568_water

Title:	Temephos_CONF568_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392024
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_CONF568_water
S	-0.028014	-3.234884	-0.551962
S	-4.025716	2.200233	0.747508
S	6.180229	2.800077	-1.098432
P	-5.419584	0.886953	0.758873
P	5.559190	1.085925	-0.516942
O	-5.001746	-0.591850	1.265201
O	3.975037	1.109465	-0.215352
O	-6.102650	0.535015	-0.634989
O	-6.684002	1.166511	1.683615
O	5.809983	-0.156531	-1.484643
O	6.124377	0.530938	0.864372
C	-1.494650	-2.402350	-0.008667
C	1.170015	-1.934711	-0.450109
C	-3.830483	-1.187638	0.830213
C	3.096478	0.048471	-0.306457
C	-1.503437	-1.633014	1.152789
C	0.937828	-0.692043	-1.034426
C	-2.667296	-2.570672	-0.734506
C	2.378461	-2.176853	0.189374
C	-2.668443	-1.010919	1.566092
C	1.896371	0.301109	-0.957123
C	-3.844304	-1.967499	-0.312352
C	3.352213	-1.189198	0.259072
C	-6.508884	1.577368	-1.532423
C	-6.531445	1.740595	2.988446
C	5.639044	-0.043943	-2.903952
C	7.536887	0.503425	1.113416
H	-0.599261	-1.505770	1.733734
H	0.007123	-0.491522	-1.549046
H	-2.669014	-3.161533	-1.641059
H	2.567443	-3.134783	0.655846
H	-2.676523	-0.406247	2.463042
H	1.714798	1.270680	-1.402403
H	-4.757231	-2.102196	-0.877196
H	4.274195	-1.393498	0.785669
H	-7.267759	2.213597	-1.077650
H	-6.930289	1.087086	-2.405418
H	-5.656624	2.184810	-1.835290
H	-7.531737	1.844091	3.399442
H	-5.942912	1.092567	3.637829
H	-6.061284	2.721610	2.929790
H	6.281114	0.735570	-3.312802
H	5.923561	-1.003333	-3.326648
H	4.601061	0.167747	-3.160816
H	8.031649	-0.225281	0.472006
H	7.980420	1.486828	0.957324
H	7.664237	0.213613	2.152456

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	1.770903
S1	C12	1.771808
S2	P4	1.915124
S3	P5	1.913671
P4	O8	1.591631
P4	O9	1.591243
P4	O6	1.617966
P5	O7	1.612778
P5	O11	1.592318
P5	O10	1.594691
O6	C14	1.384209
O7	C15	1.380534
O8	C24	1.434194
O9	C25	1.433677
O10	C26	1.433992
O11	C27	1.434561
C12	C18	1.389343
C12	C16	1.393174
C13	C19	1.388493
C13	C17	1.392681
C14	C20	1.386753
C14	C22	1.383412
C15	C21	1.388326
C15	C23	1.384575
C16	C20	1.383857
C16	H28	1.082230
C17	H29	1.082245
C17	C21	1.382437
C18	H30	1.082108
C18	C22	1.388301
C19	C23	1.388709
C19	H31	1.082100
C20	H32	1.081764
C21	H33	1.082271
C22	H34	1.081956
C23	H35	1.081246
C24	H38	1.089523
C24	H36	1.089723
C24	H37	1.086314
C25	H41	1.089441
C25	H40	1.089959
C25	H39	1.086376
C26	H43	1.086302
C26	H44	1.090046
C26	H42	1.089519
C27	H46	1.090031
C27	H47	1.086192
C27	H45	1.089591

Solvation input


CPCM Dielectric	-0.03574394Eh
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	-2950.71991486	Eh
Nuclear Repulsion	3283.73669304	Eh
Electronic Energy	-6234.45660790	Eh
One Electron Energy	-10599.03148135	Eh
Two Electron Energy	4364.57487345	Eh
Potential Energy	-5893.28207974	Eh
Kinetic Energy	2942.56216488	Eh
Virial Ratio	2.00277233
Dispersion correction	-0.023565105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37288	0.68815	-0.68474
y	-0.60815	-0.53953	-1.14768
z	-1.44980	1.28911	-0.16069
μ [Debye]			3.42139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71991486	Eh
Final Single Point Energy	-2950.74347996
CPCM Dielectric	-0.03574394	Eh
Nuclear Repulsion	3283.73669304	Eh
Dispersion correction	-0.023565105	Eh

Report data

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