Temephos_CONF136_gas

Title:	Temephos_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392718
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_CONF136_gas
S	0.008884	-3.011054	0.711750
S	-4.408557	2.230327	1.040599
S	6.581125	-0.662873	0.150599
P	-5.693516	0.929538	0.493788
P	5.734351	0.751655	-0.808509
O	-5.146510	-0.319865	-0.368026
O	4.167144	1.005161	-0.510170
O	-6.878743	1.435448	-0.447580
O	-6.502610	0.164314	1.636774
O	6.308569	2.224691	-0.593649
O	5.712941	0.654791	-2.400687
C	-1.497038	-2.140864	0.388422
C	1.233778	-1.796115	0.327200
C	-3.934808	-0.912759	-0.092826
C	3.234766	0.037490	-0.249191
C	-1.610813	-1.175133	-0.606405
C	1.288951	-0.582720	1.007521
C	-2.618641	-2.486574	1.135128
C	2.190152	-2.078884	-0.638333
C	-2.823217	-0.548933	-0.834154
C	2.279678	0.334770	0.714549
C	-3.840882	-1.881207	0.891113
C	3.197714	-1.170149	-0.926799
C	-6.628165	2.351316	-1.505078
C	-7.021731	0.876317	2.754030
C	6.667636	2.683464	0.703988
C	6.900094	0.326243	-3.114837
H	-0.749510	-0.897435	-1.198860
H	0.551185	-0.353083	1.764712
H	-2.537842	-3.226023	1.921317
H	2.145456	-3.014819	-1.178851
H	-2.908489	0.214358	-1.595829
H	2.322088	1.281150	1.236953
H	-4.713378	-2.155510	1.468784
H	3.926733	-1.405057	-1.689848
H	-6.076658	3.223141	-1.150796
H	-7.597110	2.665004	-1.885633
H	-6.067260	1.877151	-2.311868
H	-7.380324	0.132657	3.461358
H	-6.250196	1.485377	3.226685
H	-7.853581	1.516968	2.458400
H	5.783163	2.840376	1.322831
H	7.332443	1.977585	1.203478
H	7.180012	3.632683	0.570685
H	7.618398	1.146055	-3.078685
H	7.364915	-0.576249	-2.715101
H	6.608048	0.155621	-4.147796

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	1.767575
S1	C12	1.769060
S2	P4	1.908448
S3	P5	1.907303
P4	O9	1.595813
P4	O8	1.595895
P4	O6	1.613365
P5	O10	1.595533
P5	O7	1.615367
P5	O11	1.595265
O6	C14	1.376764
O7	C15	1.368878
O8	C24	1.421234
O9	C25	1.422918
O10	C26	1.422415
O11	C27	1.423828
C12	C18	1.391071
C12	C16	1.391137
C13	C19	1.388115
C13	C17	1.392195
C14	C20	1.384764
C14	C22	1.383781
C15	C23	1.385250
C15	C21	1.389015
C16	C20	1.383445
C16	H28	1.081648
C17	H29	1.081836
C17	C21	1.381724
C18	C22	1.385599
C18	H30	1.082315
C19	C23	1.387153
C19	H31	1.081726
C20	H32	1.081681
C21	H33	1.081822
C22	H34	1.081756
C23	H35	1.081154
C24	H36	1.090759
C24	H37	1.087233
C24	H38	1.091035
C25	H40	1.090698
C25	H41	1.090782
C25	H39	1.087167
C26	H44	1.086883
C26	H42	1.090816
C26	H43	1.090745
C27	H45	1.090578
C27	H47	1.086925
C27	H46	1.091027

Total SCF energy

	Value	Units
Total Energy	-2950.71124447	Eh
Nuclear Repulsion	3263.23531191	Eh
Electronic Energy	-6213.94655638	Eh
One Electron Energy	-10557.09366909	Eh
Two Electron Energy	4343.14711271	Eh
Potential Energy	-5893.36856315	Eh
Kinetic Energy	2942.65731868	Eh
Virial Ratio	2.00273696
Dispersion correction	-0.022933415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23341	1.02900	-0.20441
y	8.45036	-7.45961	0.99075
z	-2.18649	1.70423	-0.48226
μ [Debye]			2.84856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71124447	Eh
Final Single Point Energy	-2950.73417788
Nuclear Repulsion	3263.23531191	Eh
Dispersion correction	-0.022933415	Eh

Report data

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