Tebupirimfos_CONF113_gas

Title:	Tebupirimfos_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393224
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF113_gas
S	1.631630	0.044048	1.713882
P	1.824814	-0.317677	-0.153911
O	2.106249	0.915933	-1.116848
O	0.529150	-0.972497	-0.882343
O	2.935526	-1.364596	-0.600462
N	-2.974529	-1.267428	-0.182915
N	-2.447550	1.017837	-0.288057
C	-4.760043	0.339202	0.161497
C	-5.187514	-0.379660	1.446567
C	-5.596433	-0.182608	-1.014241
C	-4.980655	1.840851	0.320130
C	-3.302981	0.021342	-0.115552
C	2.869086	2.073729	-0.712462
C	-0.751834	-0.592199	-0.609298
C	-1.715069	-1.570807	-0.419727
C	-1.182220	0.720401	-0.536188
C	4.339120	1.729175	-0.577197
C	2.609340	3.134539	-1.761187
C	3.292519	-2.483055	0.226547
C	4.554485	-2.190464	1.003329
H	-6.239752	-0.179002	1.654908
H	-4.608931	-0.034842	2.305163
H	-5.057407	-1.457209	1.362420
H	-5.317640	0.308705	-1.948347
H	-5.469294	-1.256942	-1.144578
H	-6.655589	0.015220	-0.839775
H	-6.034211	2.034777	0.529104
H	-4.708655	2.391068	-0.579884
H	-4.394598	2.250973	1.142459
H	2.484614	2.409445	0.255866
H	-1.448963	-2.622291	-0.468037
H	-0.503160	1.553004	-0.684784
H	4.731780	1.309311	-1.503567
H	4.907220	2.629913	-0.344143
H	4.515194	1.017445	0.229140
H	2.977561	2.823072	-2.739152
H	3.119850	4.057298	-1.486684
H	1.545877	3.355537	-1.849973
H	2.476602	-2.737108	0.907343
H	3.431167	-3.321568	-0.455320
H	4.395469	-1.379315	1.712581
H	4.852911	-3.074586	1.566886
H	5.375486	-1.923105	0.338460

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	P2	1.912280
P2	O4	1.624238
P2	O3	1.590046
P2	O5	1.590323
O3	C13	1.444278
O4	C14	1.363855
O5	C19	1.436084
N6	C15	1.316950
N6	C12	1.331671
N7	C12	1.324584
N7	C16	1.323290
C8	C12	1.516846
C8	C11	1.526035
C8	C9	1.533264
C8	C10	1.534338
C9	H23	1.088632
C9	H21	1.091272
C9	H22	1.091258
C10	H26	1.091506
C10	H25	1.089654
C10	H24	1.091635
C11	H27	1.091448
C11	H29	1.089903
C11	H28	1.089380
C13	H30	1.094615
C13	C17	1.515920
C13	C18	1.514137
C14	C15	1.386157
C14	C16	1.383292
C15	H31	1.085709
C16	H32	1.084634
C17	H35	1.089835
C17	H34	1.090129
C17	H33	1.090243
C18	H36	1.090419
C18	H38	1.089806
C18	H37	1.089705
C19	H39	1.092587
C19	H40	1.089619
C19	C20	1.510483
C20	H42	1.090104
C20	H41	1.089168
C20	H43	1.089759

Total SCF energy

	Value	Units
Total Energy	-1584.17656730	Eh
Nuclear Repulsion	1996.21677255	Eh
Electronic Energy	-3580.39333985	Eh
One Electron Energy	-6141.03241968	Eh
Two Electron Energy	2560.63907983	Eh
Potential Energy	-3163.14417437	Eh
Kinetic Energy	1578.96760707	Eh
Virial Ratio	2.00329897
Dispersion correction	-0.020831499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.80369	8.14053	1.33684
y	7.72147	-7.80147	-0.08000
z	0.15927	-0.55923	-0.39996
μ [Debye]			3.55262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1765673	Eh
Final Single Point Energy	-1584.1973988
Nuclear Repulsion	1996.21677255	Eh
Dispersion correction	-0.020831499	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License