Tebupirimfos_CONF216_gas

Title:	Tebupirimfos_CONF216_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393182
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_CONF216_gas
S	1.944796	0.145311	1.878570
P	1.980951	0.120128	-0.037231
O	3.195668	0.833021	-0.766285
O	0.742280	0.880257	-0.775803
O	1.941471	-1.306008	-0.743625
N	-2.500190	0.610022	0.795459
N	-2.441991	-0.778595	-1.101048
C	-4.483059	-0.706172	0.206021
C	-5.322523	-0.367342	-1.031560
C	-5.079735	-0.020169	1.431240
C	-4.481013	-2.225425	0.417810
C	-3.054940	-0.256946	-0.040064
C	3.933526	1.923101	-0.166974
C	-0.539226	0.484121	-0.510481
C	-1.249208	0.977956	0.568189
C	-1.196953	-0.413346	-1.335973
C	5.199857	2.074404	-0.981979
C	3.098041	3.187908	-0.137644
C	2.014615	-2.548904	-0.028359
C	0.638499	-3.055573	0.333075
H	-5.343405	0.708504	-1.214498
H	-6.352779	-0.697583	-0.887474
H	-4.931096	-0.854960	-1.923394
H	-5.100919	1.063545	1.319907
H	-6.105373	-0.363306	1.578150
H	-4.516714	-0.242880	2.337011
H	-5.499913	-2.584533	0.573089
H	-3.895457	-2.502911	1.296244
H	-4.066314	-2.745190	-0.445146
H	4.186894	1.633913	0.857527
H	-0.798709	1.684627	1.256712
H	-0.700187	-0.835241	-2.203983
H	5.825472	2.852393	-0.544879
H	5.775929	1.150017	-0.997439
H	4.977053	2.360006	-2.010461
H	3.692955	4.010612	0.259385
H	2.225929	3.079362	0.506678
H	2.760938	3.462919	-1.137161
H	2.525152	-3.236967	-0.701621
H	2.628159	-2.431203	0.866848
H	0.010285	-3.179218	-0.548650
H	0.724836	-4.027024	0.820919
H	0.138375	-2.378711	1.025662

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	1.916308
P2	O4	1.630212
P2	O5	1.591985
P2	O3	1.585961
O3	C13	1.446334
O4	C14	1.367325
O5	C19	1.435878
N6	C15	1.323625
N6	C12	1.325700
N7	C16	1.318604
N7	C12	1.331732
C8	C9	1.533334
C8	C11	1.533945
C8	C12	1.517197
C8	C10	1.525708
C9	H21	1.091488
C9	H22	1.091443
C9	H23	1.089199
C10	H26	1.089502
C10	H24	1.089624
C10	H25	1.091448
C11	H29	1.089415
C11	H28	1.091568
C11	H27	1.091434
C13	H30	1.094270
C13	C18	1.516124
C13	C17	1.513512
C14	C15	1.382562
C14	C16	1.385456
C15	H31	1.084618
C16	H32	1.085455
C17	H33	1.089824
C17	H34	1.089307
C17	H35	1.090406
C18	H36	1.090136
C18	H37	1.089730
C18	H38	1.090093
C19	C20	1.510312
C19	H39	1.089661
C19	H40	1.091643
C20	H41	1.089670
C20	H43	1.089928
C20	H42	1.090487

Total SCF energy

	Value	Units
Total Energy	-1584.17712043	Eh
Nuclear Repulsion	2023.14478374	Eh
Electronic Energy	-3607.32190417	Eh
One Electron Energy	-6194.91322398	Eh
Two Electron Energy	2587.59131981	Eh
Potential Energy	-3163.14179946	Eh
Kinetic Energy	1578.96467904	Eh
Virial Ratio	2.00330118
Dispersion correction	-0.021742753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.53919	14.44077	0.90158
y	-3.73721	3.63225	-0.10496
z	-0.17180	-0.23245	-0.40425
μ [Debye]			2.52558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17712043	Eh
Final Single Point Energy	-1584.19886318
Nuclear Repulsion	2023.14478374	Eh
Dispersion correction	-0.021742753	Eh

Report data

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