Temephos_CONF608_water

Title:	Temephos_CONF608_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392002
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_CONF608_water
S	0.037422	-3.752607	0.266798
S	-4.528359	1.532379	2.227100
S	5.351729	1.093129	1.462933
P	-4.776630	1.440834	0.330088
P	4.883369	0.988416	-0.394081
O	-4.472141	0.023249	-0.380653
O	4.803193	-0.500277	-1.033117
O	-3.896932	2.406362	-0.579646
O	-6.246163	1.705168	-0.220400
O	3.502526	1.672103	-0.807524
O	5.911363	1.572577	-1.455331
C	-1.266413	-2.566440	0.094395
C	1.462368	-2.786263	-0.141960
C	-3.386919	-0.794034	-0.168487
C	3.699594	-1.282660	-0.733053
C	-1.100310	-1.220415	0.402008
C	2.523674	-2.738106	0.752076
C	-2.511155	-3.019392	-0.330701
C	1.542271	-2.102443	-1.353221
C	-2.149921	-0.327724	0.254280
C	3.656120	-1.992145	0.453663
C	-3.574241	-2.139149	-0.445709
C	2.653574	-1.332171	-1.643151
C	-3.656917	3.766383	-0.192575
C	-7.395935	1.184664	0.460747
C	2.402825	1.862731	0.091052
C	6.593907	2.807374	-1.195276
H	-0.145548	-0.844354	0.745909
H	2.468832	-3.266864	1.694401
H	-2.659737	-4.061455	-0.583143
H	0.727065	-2.148799	-2.063351
H	-1.975971	0.717511	0.469949
H	4.483645	-1.954417	1.148953
H	-4.540755	-2.495281	-0.777587
H	2.711079	-0.782226	-2.573210
H	-3.030201	4.200445	-0.966220
H	-3.135631	3.812988	0.762793
H	-4.588300	4.328145	-0.128471
H	-7.482135	1.609825	1.459824
H	-8.260448	1.474523	-0.129740
H	-7.357920	0.097648	0.528855
H	1.761940	2.616490	-0.358484
H	1.840807	0.937089	0.214852
H	2.742650	2.213423	1.064635
H	7.227963	2.723118	-0.313738
H	7.211283	3.005191	-2.066358
H	5.890467	3.628237	-1.061065

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	1.769569
S1	C12	1.771073
S2	P4	1.915378
S3	P5	1.918027
P4	O8	1.591769
P4	O9	1.591363
P4	O6	1.614749
P5	O11	1.588794
P5	O10	1.595334
P5	O7	1.622036
O6	C14	1.375017
O7	C15	1.385674
O8	C24	1.434255
O9	C25	1.434176
O10	C26	1.432871
O11	C27	1.434649
C12	C16	1.390683
C12	C18	1.391134
C13	C17	1.388521
C13	C19	1.393251
C14	C20	1.387927
C14	C22	1.386101
C15	C21	1.383313
C15	C23	1.387403
C16	H28	1.082248
C16	C20	1.385786
C17	C21	1.388504
C17	H29	1.081928
C18	C22	1.384993
C18	H30	1.082450
C19	C23	1.382886
C19	H31	1.082125
C20	H32	1.081336
C21	H33	1.081503
C22	H34	1.082184
C23	H35	1.082015
C24	H38	1.089569
C24	H36	1.086144
C24	H37	1.089330
C25	H39	1.089196
C25	H40	1.086313
C25	H41	1.089811
C26	H43	1.089956
C26	H44	1.089188
C26	H42	1.086724
C27	H46	1.085849
C27	H47	1.089338
C27	H45	1.089144

Solvation input


CPCM Dielectric	-0.03590005Eh
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	-2950.71810390	Eh
Nuclear Repulsion	3359.80893650	Eh
Electronic Energy	-6310.52704041	Eh
One Electron Energy	-10750.27529616	Eh
Two Electron Energy	4439.74825575	Eh
Potential Energy	-5893.28584518	Eh
Kinetic Energy	2942.56774127	Eh
Virial Ratio	2.00276981
Dispersion correction	-0.024631764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.30619	4.94322	-1.36297
y	12.33132	-10.57020	1.76113
z	-3.08851	1.81792	-1.27059
μ [Debye]			6.51695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7181039	Eh
Final Single Point Energy	-2950.74273567
CPCM Dielectric	-0.03590005	Eh
Nuclear Repulsion	3359.8089365	Eh
Dispersion correction	-0.024631764	Eh

Report data

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