Temephos_CONF92_gas

Title:	Temephos_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392614
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_CONF92_gas
S	0.167261	-3.772127	0.613791
S	-4.451385	1.088920	2.934209
S	2.940639	2.042179	-1.887555
P	-4.758733	1.070268	1.047196
P	4.582845	1.333446	-1.219676
O	-4.658447	-0.362845	0.308107
O	4.645419	-0.265106	-0.995853
O	-3.792496	1.953270	0.137496
O	-6.197234	1.541744	0.546103
O	5.890906	1.559581	-2.105305
O	5.085044	1.845387	0.205648
C	-1.237355	-2.696537	0.522639
C	1.475605	-2.681338	0.131987
C	-3.514047	-1.125399	0.397843
C	3.576573	-1.032179	-0.609139
C	-2.216429	-2.802201	1.503404
C	2.223513	-2.968001	-1.002410
C	-1.410506	-1.798271	-0.525718
C	1.798240	-1.566584	0.899816
C	-3.360775	-2.021487	1.441033
C	3.275928	-2.145446	-1.374249
C	-2.540236	-1.002009	-0.581566
C	2.839618	-0.735407	0.529519
C	-3.195826	3.150037	0.623157
C	-7.375289	1.161127	1.246815
C	5.853307	1.402896	-3.518434
C	5.071450	3.233562	0.519541
H	-2.080119	-3.486056	2.330993
H	1.973478	-3.829726	-1.606851
H	-0.656514	-1.709130	-1.296544
H	1.227151	-1.345623	1.791584
H	-4.118916	-2.094990	2.208542
H	3.856406	-2.362594	-2.260864
H	-2.674884	-0.298536	-1.391863
H	3.088771	0.123080	1.138488
H	-2.739175	2.995739	1.600876
H	-3.930768	3.952537	0.694678
H	-2.429833	3.429339	-0.095634
H	-8.193624	1.733944	0.818081
H	-7.582031	0.097435	1.120763
H	-7.292167	1.385548	2.310972
H	5.756668	0.351586	-3.794044
H	5.027879	1.964883	-3.957663
H	6.796132	1.783763	-3.902630
H	4.095224	3.675404	0.314562
H	5.291202	3.317203	1.580800
H	5.834430	3.770448	-0.045478

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	1.770232
S1	C12	1.771482
S2	P4	1.911970
S3	P5	1.909242
P4	O8	1.594008
P4	O9	1.594575
P4	O6	1.615587
P5	O11	1.595568
P5	O10	1.595775
P5	O7	1.615358
O6	C14	1.378112
O7	C15	1.371270
O8	C24	1.422720
O9	C25	1.422561
O10	C26	1.422286
O11	C27	1.423286
C12	C16	1.389838
C12	C18	1.391372
C13	C19	1.391521
C13	C17	1.388668
C14	C20	1.383731
C14	C22	1.386642
C15	C23	1.388423
C15	C21	1.383887
C16	H28	1.082193
C16	C20	1.386698
C17	C21	1.386520
C17	H29	1.081867
C18	C22	1.383272
C18	H30	1.081953
C19	C23	1.382911
C19	H31	1.081765
C20	H32	1.081319
C21	H33	1.081755
C22	H34	1.081474
C23	H35	1.081629
C24	H38	1.086929
C24	H37	1.090533
C24	H36	1.090079
C25	H40	1.090904
C25	H39	1.087016
C25	H41	1.090736
C26	H42	1.091125
C26	H44	1.087007
C26	H43	1.090909
C27	H45	1.090989
C27	H47	1.090702
C27	H46	1.086995

Total SCF energy

	Value	Units
Total Energy	-2950.71151038	Eh
Nuclear Repulsion	3345.79303696	Eh
Electronic Energy	-6296.50454734	Eh
One Electron Energy	-10722.23508354	Eh
Two Electron Energy	4425.73053621	Eh
Potential Energy	-5893.35512077	Eh
Kinetic Energy	2942.64361039	Eh
Virial Ratio	2.00274172
Dispersion correction	-0.023241459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.98351	-1.36482	0.61869
y	10.43565	-9.46452	0.97113
z	-2.84666	2.24353	-0.60313
μ [Debye]			3.30399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71151038	Eh
Final Single Point Energy	-2950.73475183
Nuclear Repulsion	3345.79303696	Eh
Dispersion correction	-0.023241459	Eh

Report data

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