Temephos_CONF393_gas

Title:	Temephos_CONF393_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392660
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_CONF393_gas
S	-0.140932	-3.330360	-0.732231
S	-3.698564	2.270535	1.350061
S	4.525564	1.743592	-2.499467
P	-5.146806	1.050381	1.092807
P	5.299195	0.996648	-0.918727
O	-4.861893	-0.503750	1.432216
O	4.287263	0.467582	0.220395
O	-5.746827	0.924853	-0.379716
O	-6.462420	1.294319	1.959858
O	6.232300	-0.283654	-1.098521
O	6.222666	1.958980	-0.042421
C	-1.533505	-2.460343	-0.072495
C	1.162034	-2.163303	-0.459087
C	-3.754854	-1.144145	0.922582
C	3.262613	-0.408345	-0.055251
C	-1.498463	-1.889215	1.196654
C	2.394270	-2.635660	-0.023586
C	-2.695767	-2.380562	-0.828877
C	0.994896	-0.803414	-0.704433
C	-2.600112	-1.213288	1.687216
C	3.453390	-1.760925	0.164674
C	-3.814406	-1.730220	-0.329544
C	2.039879	0.076987	-0.492004
C	-5.838217	2.051253	-1.243578
C	-6.378499	1.648213	3.334787
C	7.137295	-0.380817	-2.192506
C	5.856737	3.315102	0.184245
H	-0.598595	-1.953893	1.793581
H	2.526349	-3.689863	0.182206
H	-2.723685	-2.814856	-1.819498
H	0.042322	-0.425531	-1.050718
H	-2.569974	-0.745784	2.661830
H	4.412209	-2.122974	0.510403
H	-4.721709	-1.668545	-0.914535
H	1.910697	1.135428	-0.671261
H	-6.654508	2.708584	-0.941897
H	-6.040772	1.666625	-2.240105
H	-4.906795	2.618449	-1.255537
H	-7.373650	1.961688	3.640495
H	-6.072905	0.793788	3.940695
H	-5.675868	2.468155	3.490830
H	6.645974	-0.135936	-3.135029
H	7.992342	0.281450	-2.051022
H	7.485273	-1.410196	-2.222916
H	6.725614	3.808869	0.612429
H	5.578781	3.811859	-0.746597
H	5.025769	3.383602	0.888030

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	1.770410
S1	C12	1.769588
S2	P4	1.911115
S3	P5	1.911850
P4	O9	1.594404
P4	O8	1.595026
P4	O6	1.616075
P5	O7	1.612922
P5	O11	1.595868
P5	O10	1.594423
O6	C14	1.376724
O7	C15	1.375913
O8	C24	1.422458
O9	C25	1.422221
O10	C26	1.423116
O11	C27	1.422796
C12	C18	1.389004
C12	C16	1.392176
C13	C17	1.389672
C13	C19	1.391915
C14	C20	1.386678
C14	C22	1.383781
C15	C21	1.383559
C15	C23	1.386138
C16	H28	1.081789
C16	C20	1.382447
C17	H29	1.082192
C17	C21	1.386484
C18	H30	1.081998
C18	C22	1.386950
C19	H31	1.081714
C19	C23	1.382831
C20	H32	1.081361
C21	H33	1.081639
C22	H34	1.081303
C23	H35	1.081258
C24	H38	1.090597
C24	H36	1.090608
C24	H37	1.087214
C25	H40	1.091125
C25	H41	1.091029
C25	H39	1.087221
C26	H42	1.090739
C26	H44	1.087030
C26	H43	1.090743
C27	H45	1.087242
C27	H47	1.091106
C27	H46	1.091098

Total SCF energy

	Value	Units
Total Energy	-2950.71175806	Eh
Nuclear Repulsion	3304.16971163	Eh
Electronic Energy	-6254.88146969	Eh
One Electron Energy	-10639.11555136	Eh
Two Electron Energy	4384.23408167	Eh
Potential Energy	-5893.36596487	Eh
Kinetic Energy	2942.65420681	Eh
Virial Ratio	2.00273819
Dispersion correction	-0.023079541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75842	-0.86910	-0.11069
y	6.76701	-6.37082	0.39619
z	0.84046	-0.44932	0.39114
μ [Debye]			1.44281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71175806	Eh
Final Single Point Energy	-2950.73483761
Nuclear Repulsion	3304.16971163	Eh
Dispersion correction	-0.023079541	Eh

Report data

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