Tebupirimfos_CONF212_gas

Title:	Tebupirimfos_CONF212_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393186
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_CONF212_gas
S	1.633639	-0.199813	1.923962
P	1.805905	-0.466158	0.035301
O	1.927451	0.825853	-0.881619
O	0.562222	-1.224564	-0.686777
O	3.003492	-1.379046	-0.472510
N	-2.724245	-0.802806	0.738510
N	-2.560895	0.511567	-1.204296
C	-4.657742	0.493354	0.068743
C	-5.554881	-0.749901	0.102022
C	-5.130098	1.435664	-1.034528
C	-4.734312	1.208973	1.423399
C	-3.226150	0.046281	-0.156916
C	2.531779	2.059017	-0.431385
C	-0.714661	-0.773255	-0.492185
C	-1.481124	-1.207696	0.578738
C	-1.310459	0.107617	-1.372224
C	4.038367	1.913941	-0.348352
C	2.096537	3.125953	-1.413148
C	3.495898	-2.483904	0.300244
C	4.756758	-2.097652	1.036238
H	-5.522536	-1.287671	-0.847323
H	-6.591472	-0.460120	0.282978
H	-5.251656	-1.436921	0.890916
H	-4.521603	2.337770	-1.086968
H	-5.096644	0.962311	-2.015475
H	-6.161487	1.735520	-0.840900
H	-4.411809	0.557690	2.234831
H	-5.760858	1.520451	1.625163
H	-4.108783	2.103322	1.437362
H	2.132476	2.286071	0.561710
H	-1.073906	-1.896547	1.311267
H	-0.770069	0.486756	-2.233542
H	4.332869	1.186171	0.407995
H	4.458641	1.608311	-1.306842
H	4.484744	2.869022	-0.070752
H	1.010473	3.197445	-1.465622
H	2.478698	2.922968	-2.414178
H	2.480103	4.095660	-1.096842
H	2.736171	-2.833320	1.003128
H	3.682086	-3.285050	-0.414713
H	4.552869	-1.327861	1.779674
H	5.160639	-2.967155	1.555706
H	5.520129	-1.732575	0.349502

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	1.915112
P2	O4	1.625830
P2	O3	1.588964
P2	O5	1.589167
O3	C13	1.445205
O4	C14	1.368202
O5	C19	1.435383
N6	C15	1.317123
N6	C12	1.332158
N7	C12	1.325164
N7	C16	1.324751
C8	C11	1.533971
C8	C10	1.525869
C8	C12	1.516658
C8	C9	1.533509
C9	H22	1.091439
C9	H21	1.091558
C9	H23	1.089172
C10	H25	1.089697
C10	H26	1.091407
C10	H24	1.089409
C11	H27	1.089312
C11	H28	1.091569
C11	H29	1.091486
C13	H30	1.094182
C13	C17	1.515833
C13	C18	1.513819
C14	C16	1.380355
C14	C15	1.386752
C15	H31	1.084869
C16	H32	1.085190
C17	H33	1.090157
C17	H35	1.090181
C17	H34	1.090295
C18	H37	1.090555
C18	H36	1.089679
C18	H38	1.089727
C19	H39	1.092393
C19	H40	1.089800
C19	C20	1.510181
C20	H42	1.090414
C20	H41	1.089425
C20	H43	1.089781

Total SCF energy

	Value	Units
Total Energy	-1584.17799439	Eh
Nuclear Repulsion	2005.47133358	Eh
Electronic Energy	-3589.64932797	Eh
One Electron Energy	-6159.61698863	Eh
Two Electron Energy	2569.96766066	Eh
Potential Energy	-3163.14897907	Eh
Kinetic Energy	1578.97098468	Eh
Virial Ratio	2.00329772
Dispersion correction	-0.020854146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.27425	8.53197	1.25771
y	10.74720	-10.70837	0.03882
z	-0.60408	0.25208	-0.35200
μ [Debye]			3.32117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17799439	Eh
Final Single Point Energy	-1584.19884853
Nuclear Repulsion	2005.47133358	Eh
Dispersion correction	-0.020854146	Eh

Report data

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