Temephos_CONF554_water

Title:	Temephos_CONF554_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392032
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_CONF554_water
S	-0.093759	-3.196795	-0.077232
S	-4.255535	2.789436	0.307918
S	6.547895	-1.108284	-0.004224
P	-5.507218	1.344678	0.285268
P	5.715069	0.610359	-0.161761
O	-5.020425	-0.076210	0.884481
O	4.305075	0.661569	-0.949279
O	-6.041810	0.866885	-1.143039
O	-6.782062	1.629142	1.186665
O	5.323238	1.356634	1.189198
O	6.514246	1.741468	-0.945714
C	-1.517727	-2.182599	0.204378
C	1.186813	-1.999429	-0.328117
C	-3.840935	-0.727408	0.617647
C	3.289673	-0.246759	-0.714159
C	-1.987162	-1.316123	-0.777239
C	1.266306	-0.829845	0.422226
C	-2.220144	-2.311410	1.396304
C	2.169923	-2.282834	-1.271184
C	-3.141115	-0.578043	-0.573763
C	2.315242	0.052784	0.224929
C	-3.383602	-1.587340	1.603878
C	3.232768	-1.412019	-1.458461
C	-6.344547	1.823567	-2.166746
C	-7.860424	0.689745	1.330607
C	6.245807	1.415841	2.284597
C	7.242564	1.445626	-2.143524
H	-1.456128	-1.213775	-1.714537
H	0.512241	-0.598012	1.162897
H	-1.860598	-2.974144	2.172192
H	2.109421	-3.181701	-1.871016
H	-3.487858	0.076098	-1.361702
H	2.370438	0.969477	0.797278
H	-3.932421	-1.689235	2.530944
H	3.992743	-1.629018	-2.197082
H	-5.457706	2.395030	-2.438191
H	-7.133893	2.505313	-1.850780
H	-6.686292	1.256600	-3.028005
H	-8.189101	0.300872	0.367841
H	-7.567710	-0.134636	1.979276
H	-8.681169	1.232452	1.791180
H	5.743746	1.954453	3.083240
H	6.505214	0.415802	2.630765
H	7.152907	1.951824	2.005828
H	6.575812	1.105494	-2.935800
H	7.719601	2.371589	-2.452350
H	8.006550	0.690623	-1.961370

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	1.771015
S1	C12	1.770758
S2	P4	1.911687
S3	P5	1.916286
P4	O9	1.587030
P4	O8	1.598166
P4	O6	1.617080
P5	O11	1.591438
P5	O10	1.592340
P5	O7	1.615825
O6	C14	1.373483
O7	C15	1.382528
O8	C24	1.433480
O9	C25	1.437376
O10	C26	1.433366
O11	C27	1.432731
C12	C16	1.390943
C12	C18	1.389485
C13	C17	1.391855
C13	C19	1.391474
C14	C20	1.389790
C14	C22	1.386105
C15	C23	1.383855
C15	C21	1.386048
C16	H28	1.082127
C16	C20	1.384836
C17	C21	1.385001
C17	H29	1.082106
C18	C22	1.386001
C18	H30	1.081893
C19	C23	1.386734
C19	H31	1.082322
C20	H32	1.081193
C21	H33	1.082107
C22	H34	1.082144
C23	H35	1.081763
C24	H36	1.089376
C24	H37	1.089807
C24	H38	1.086282
C25	H41	1.086407
C25	H39	1.089114
C25	H40	1.089062
C26	H42	1.086277
C26	H44	1.089872
C26	H43	1.089588
C27	H46	1.086437
C27	H47	1.089442
C27	H45	1.089931

Solvation input


CPCM Dielectric	-0.03768566Eh
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	-2950.72100541	Eh
Nuclear Repulsion	3260.03428957	Eh
Electronic Energy	-6210.75529498	Eh
One Electron Energy	-10552.00388929	Eh
Two Electron Energy	4341.24859431	Eh
Potential Energy	-5893.27238285	Eh
Kinetic Energy	2942.55137743	Eh
Virial Ratio	2.00277638
Dispersion correction	-0.023153648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.01382	2.40084	-1.61298
y	3.97970	-3.69147	0.28823
z	-3.02233	2.24984	-0.77250
μ [Debye]			4.60447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72100541	Eh
Final Single Point Energy	-2950.74415906
CPCM Dielectric	-0.03768566	Eh
Nuclear Repulsion	3260.03428957	Eh
Dispersion correction	-0.023153648	Eh

Report data

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