Temephos_CONF150_gas

Title:	Temephos_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392709
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_CONF150_gas
S	0.185121	-3.307918	0.651107
S	-3.976327	2.169140	0.095991
S	5.249149	1.363632	1.381789
P	-5.384539	0.881963	0.064389
P	5.449022	1.018813	-0.486812
O	-5.053474	-0.573458	0.683279
O	4.107813	0.660853	-1.313032
O	-5.966158	0.458339	-1.359646
O	-6.723785	1.243509	0.853821
O	6.027469	2.203435	-1.384641
O	6.393492	-0.192543	-0.913359
C	-1.354277	-2.435504	0.637919
C	1.310275	-2.079058	0.051399
C	-3.816770	-1.163618	0.637866
C	3.195864	-0.254909	-0.835738
C	-2.069400	-2.295368	1.820535
C	2.333736	-2.485452	-0.796986
C	-1.888313	-1.938871	-0.547557
C	1.238269	-0.747971	0.450091
C	-3.302284	-1.660968	1.822505
C	3.287599	-1.577681	-1.231250
C	-3.112558	-1.296271	-0.551841
C	2.174907	0.166082	0.001887
C	-6.339343	1.454256	-2.305601
C	-6.671439	1.853527	2.137518
C	5.566669	3.537892	-1.214133
C	7.586952	-0.487393	-0.197317
H	-1.655741	-2.672095	2.746875
H	2.385539	-3.515265	-1.125984
H	-1.340616	-2.053231	-1.473632
H	0.448518	-0.420009	1.112714
H	-3.859617	-1.544817	2.742776
H	4.084050	-1.891297	-1.892596
H	-3.523036	-0.922371	-1.480382
H	2.122180	1.200230	0.313343
H	-6.516499	0.942440	-3.248048
H	-5.546228	2.192112	-2.437146
H	-7.254778	1.960741	-1.997468
H	-7.686693	2.153936	2.384564
H	-6.316694	1.149937	2.892461
H	-6.023114	2.730858	2.133272
H	4.538888	3.646719	-1.564375
H	5.623735	3.845105	-0.168784
H	6.213830	4.172753	-1.814216
H	7.929229	-1.458804	-0.545724
H	8.358777	0.256451	-0.400340
H	7.403952	-0.530401	0.877089

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	1.770796
S1	C12	1.769471
S2	P4	1.908110
S3	P5	1.910633
P4	O8	1.595498
P4	O9	1.596088
P4	O6	1.615822
P5	O11	1.594161
P5	O7	1.615431
P5	O10	1.595001
O6	C14	1.371054
O7	C15	1.377708
O8	C24	1.423358
O9	C25	1.422231
O10	C26	1.422036
O11	C27	1.422673
C12	C16	1.389107
C12	C18	1.391830
C13	C19	1.391378
C13	C17	1.390103
C14	C22	1.388854
C14	C20	1.383988
C15	C21	1.383680
C15	C23	1.386074
C16	C20	1.386532
C16	H28	1.082194
C17	H29	1.082330
C17	C21	1.386538
C18	C22	1.382653
C18	H30	1.081973
C19	H31	1.081820
C19	C23	1.383355
C20	H32	1.082132
C21	H33	1.081697
C22	H34	1.081888
C23	H35	1.081317
C24	H37	1.091223
C24	H38	1.090639
C24	H36	1.086990
C25	H41	1.090896
C25	H40	1.091248
C25	H39	1.087207
C26	H44	1.087182
C26	H42	1.091259
C26	H43	1.091050
C27	H45	1.087281
C27	H47	1.090728
C27	H46	1.090979

Total SCF energy

	Value	Units
Total Energy	-2950.71140258	Eh
Nuclear Repulsion	3290.91065465	Eh
Electronic Energy	-6241.62205723	Eh
One Electron Energy	-10612.60640004	Eh
Two Electron Energy	4370.98434280	Eh
Potential Energy	-5893.35293805	Eh
Kinetic Energy	2942.64153548	Eh
Virial Ratio	2.00274239
Dispersion correction	-0.023019204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92507	0.37107	-0.55400
y	7.05431	-6.51216	0.54215
z	-2.34615	1.85385	-0.49230
μ [Debye]			2.33403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71140258	Eh
Final Single Point Energy	-2950.73442178
Nuclear Repulsion	3290.91065465	Eh
Dispersion correction	-0.023019204	Eh

Report data

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