Temephos_CONF120_gas

Title:	Temephos_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392728
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_CONF120_gas
S	0.216521	-3.688293	0.320863
S	-4.608104	1.345955	2.908704
S	3.384596	2.431845	-1.377406
P	-4.956835	1.113318	1.044547
P	4.865896	1.254009	-1.106232
O	-4.650439	-0.331672	0.399010
O	4.674085	-0.287434	-1.549316
O	-4.166853	2.049885	0.027106
O	-6.467793	1.304448	0.572389
O	6.213158	1.602883	-1.884358
O	5.385899	1.068070	0.389224
C	-1.188988	-2.613909	0.324313
C	1.507239	-2.611524	-0.229917
C	-3.476876	-1.035573	0.415203
C	3.611697	-1.036616	-1.096438
C	-1.146863	-1.341217	0.881143
C	2.710413	-2.606299	0.465252
C	-2.391201	-3.088933	-0.186068
C	1.368605	-1.822867	-1.368497
C	-2.277837	-0.543092	0.915483
C	3.769248	-1.823577	0.030372
C	-3.534086	-2.309555	-0.129313
C	2.412671	-1.021748	-1.793756
C	-3.941767	3.427081	0.302439
C	-7.554010	0.820719	1.353142
C	6.190317	2.053468	-3.232935
C	5.366553	2.143216	1.320515
H	-0.220214	-0.958187	1.287582
H	2.818484	-3.208038	1.357983
H	-2.436108	-4.072065	-0.635990
H	0.436787	-1.826251	-1.918133
H	-2.210718	0.441051	1.356750
H	4.708762	-1.821022	0.566051
H	-4.469496	-2.680821	-0.526079
H	2.304992	-0.396055	-2.669059
H	-4.856765	4.005300	0.169240
H	-3.195929	3.770852	-0.409716
H	-3.569691	3.573066	1.317377
H	-7.608920	-0.268061	1.316061
H	-7.467611	1.139488	2.392494
H	-8.460031	1.236723	0.919805
H	7.193023	2.404692	-3.463344
H	5.933427	1.240382	-3.913333
H	5.479782	2.870382	-3.365663
H	5.589658	1.715924	2.294816
H	6.124703	2.887846	1.075132
H	4.388535	2.624134	1.348685

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	1.768825
S1	C12	1.769115
S2	P4	1.910710
S3	P5	1.911827
P4	O8	1.592613
P4	O9	1.594509
P4	O6	1.612015
P5	O11	1.594166
P5	O10	1.594462
P5	O7	1.615290
O6	C14	1.368572
O7	C15	1.376605
O8	C24	1.422372
O9	C25	1.422475
O10	C26	1.422044
O11	C27	1.422539
C12	C18	1.389767
C12	C16	1.389813
C13	C17	1.389574
C13	C19	1.391964
C14	C20	1.389429
C14	C22	1.386651
C15	C21	1.383413
C15	C23	1.387133
C16	C20	1.384661
C16	H28	1.081935
C17	H29	1.082006
C17	C21	1.386689
C18	H30	1.082125
C18	C22	1.384499
C19	H31	1.081848
C19	C23	1.383008
C20	H32	1.080629
C21	H33	1.081501
C22	H34	1.081783
C23	H35	1.081315
C24	H37	1.087022
C24	H36	1.090551
C24	H38	1.090803
C25	H41	1.087067
C25	H40	1.090565
C25	H39	1.090794
C26	H42	1.087137
C26	H44	1.090791
C26	H43	1.090891
C27	H46	1.090632
C27	H45	1.087022
C27	H47	1.090227

Total SCF energy

	Value	Units
Total Energy	-2950.71089267	Eh
Nuclear Repulsion	3313.74648684	Eh
Electronic Energy	-6264.45737951	Eh
One Electron Energy	-10658.07266709	Eh
Two Electron Energy	4393.61528758	Eh
Potential Energy	-5893.35199392	Eh
Kinetic Energy	2942.64110125	Eh
Virial Ratio	2.00274236
Dispersion correction	-0.022725303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63933	-0.48122	0.15811
y	9.33361	-8.53942	0.79419
z	-1.39370	0.93619	-0.45751
μ [Debye]			2.36408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71089267	Eh
Final Single Point Energy	-2950.73361797
Nuclear Repulsion	3313.74648684	Eh
Dispersion correction	-0.022725303	Eh

Report data

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