Temephos_CONF107_gas

Title:	Temephos_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392736
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_CONF107_gas
S	-0.110276	-3.943634	-0.217071
S	-2.822218	2.013126	1.855352
S	4.015720	1.038370	-2.945226
P	-4.439242	1.336872	1.097873
P	4.504124	1.132643	-1.099501
O	-4.579675	-0.269243	0.996904
O	4.516356	-0.255969	-0.274867
O	-4.780611	1.755881	-0.403254
O	-5.803952	1.699561	1.839528
O	5.967623	1.671511	-0.763897
O	3.598745	2.039002	-0.149764
C	-1.450229	-2.837401	0.121068
C	1.248124	-2.805237	-0.227462
C	-3.533451	-1.100480	0.684314
C	3.423095	-1.093318	-0.272333
C	-2.223397	-3.019567	1.259652
C	1.360737	-1.791580	0.719388
C	-1.747134	-1.792715	-0.748462
C	2.241258	-2.960062	-1.186970
C	-3.268190	-2.152894	1.542597
C	2.438882	-0.926093	0.689878
C	-2.780778	-0.918693	-0.468055
C	3.334201	-2.107125	-1.209397
C	-4.604454	3.097914	-0.842704
C	-5.897409	1.650543	3.257817
C	7.094917	1.269362	-1.531200
C	3.038096	3.262341	-0.610465
H	-1.993907	-3.827712	1.941221
H	0.596401	-1.662989	1.474135
H	-1.156295	-1.654344	-1.644119
H	2.153310	-3.736692	-1.935328
H	-3.864235	-2.282858	2.435888
H	2.523487	-0.132178	1.419331
H	-3.007220	-0.112837	-1.152536
H	4.101893	-2.217286	-1.963035
H	-4.706325	3.089941	-1.924971
H	-3.617341	3.476105	-0.573229
H	-5.367802	3.750942	-0.418176
H	-5.087558	2.210607	3.727150
H	-6.851008	2.098205	3.525756
H	-5.875344	0.620516	3.616774
H	7.924521	1.902205	-1.225747
H	7.352690	0.227727	-1.334108
H	6.913592	1.398098	-2.599140
H	2.525461	3.127550	-1.563216
H	2.323884	3.582025	0.144013
H	3.807292	4.027549	-0.722268

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	1.772373
S1	C12	1.770187
S2	P4	1.909414
S3	P5	1.911577
P4	O9	1.595001
P4	O8	1.595457
P4	O6	1.615401
P5	O11	1.594741
P5	O10	1.595255
P5	O7	1.615059
O6	C14	1.372316
O7	C15	1.377091
O8	C24	1.423095
O9	C25	1.422210
O10	C26	1.421714
O11	C27	1.422368
C12	C18	1.391260
C12	C16	1.388289
C13	C17	1.391656
C13	C19	1.389583
C14	C20	1.383687
C14	C22	1.388351
C15	C21	1.386539
C15	C23	1.383400
C16	C20	1.386641
C16	H28	1.081804
C17	C21	1.382872
C17	H29	1.081845
C18	H30	1.081868
C18	C22	1.382376
C19	C23	1.386553
C19	H31	1.082095
C20	H32	1.081725
C21	H33	1.081462
C22	H34	1.081293
C23	H35	1.081414
C24	H36	1.087080
C24	H37	1.090888
C24	H38	1.090582
C25	H41	1.091005
C25	H40	1.086988
C25	H39	1.090781
C26	H43	1.091007
C26	H44	1.090847
C26	H42	1.087214
C27	H46	1.086984
C27	H47	1.090736
C27	H45	1.090274

Total SCF energy

	Value	Units
Total Energy	-2950.71143822	Eh
Nuclear Repulsion	3370.50648581	Eh
Electronic Energy	-6321.21792403	Eh
One Electron Energy	-10771.69051236	Eh
Two Electron Energy	4450.47258833	Eh
Potential Energy	-5893.36536926	Eh
Kinetic Energy	2942.65393104	Eh
Virial Ratio	2.00273818
Dispersion correction	-0.023529007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40913	0.91946	-0.48967
y	11.04297	-9.99350	1.04947
z	1.45237	-1.02634	0.42603
μ [Debye]			3.13649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71143822	Eh
Final Single Point Energy	-2950.73496723
Nuclear Repulsion	3370.50648581	Eh
Dispersion correction	-0.023529007	Eh

Report data

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