Tebupirimfos_CONF399_gas

Title:	Tebupirimfos_CONF399_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393141
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_CONF399_gas
S	2.085204	0.161239	2.316572
P	2.086585	-0.425805	0.504136
O	1.972416	0.696993	-0.629259
O	0.868049	-1.421228	0.055348
O	3.330066	-1.323434	0.106343
N	-2.427153	-0.343654	1.079274
N	-2.197495	-0.039811	-1.240795
C	-4.292256	0.601676	-0.200621
C	-4.212974	2.012024	-0.798671
C	-4.963167	0.664050	1.168758
C	-5.112901	-0.297484	-1.133561
C	-2.887639	0.037428	-0.103465
C	1.970637	2.120499	-0.371403
C	-0.405595	-0.925198	0.013351
C	-1.193880	-0.821925	1.144422
C	-0.968666	-0.512012	-1.183444
C	2.645315	2.779800	-1.555184
C	0.548852	2.598079	-0.158278
C	3.507511	-1.923582	-1.187000
C	3.249678	-3.410621	-1.125741
H	-3.753163	1.999561	-1.786078
H	-3.632523	2.681936	-0.161405
H	-5.214548	2.434519	-0.896223
H	-4.412315	1.297654	1.863239
H	-5.969092	1.074412	1.063900
H	-5.048232	-0.321569	1.624863
H	-4.663589	-0.356889	-2.124228
H	-6.124059	0.098682	-1.242199
H	-5.195968	-1.310732	-0.736489
H	2.551623	2.307596	0.535884
H	-0.822396	-1.129937	2.115776
H	-0.406562	-0.570459	-2.110422
H	3.662283	2.412422	-1.689932
H	2.089005	2.605305	-2.476916
H	2.697625	3.856602	-1.395365
H	0.543978	3.674818	0.013705
H	0.099374	2.124587	0.714725
H	-0.076987	2.393836	-1.028014
H	2.871056	-1.446012	-1.935343
H	4.541537	-1.721250	-1.466960
H	3.471076	-3.859094	-2.094866
H	3.885006	-3.890070	-0.382105
H	2.210722	-3.626680	-0.883495

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	1.905137
P2	O5	1.584368
P2	O4	1.636187
P2	O3	1.599467
O3	C13	1.446673
O4	C14	1.367472
O5	C19	1.436802
N6	C15	1.324368
N6	C12	1.325195
N7	C12	1.332586
N7	C16	1.317681
C8	C9	1.533959
C8	C12	1.516827
C8	C10	1.526175
C8	C11	1.533729
C9	H22	1.091702
C9	H21	1.089291
C9	H23	1.091407
C10	H24	1.089585
C10	H25	1.091456
C10	H26	1.089363
C11	H27	1.089418
C11	H29	1.091438
C11	H28	1.091417
C13	C18	1.514918
C13	H30	1.093490
C13	C17	1.513673
C14	C15	1.382527
C14	C16	1.385673
C15	H31	1.084620
C16	H32	1.085663
C17	H35	1.089854
C17	H33	1.089655
C17	H34	1.090651
C18	H38	1.090793
C18	H36	1.090398
C18	H37	1.090119
C19	H40	1.090195
C19	H39	1.092321
C19	C20	1.510469
C20	H43	1.088483
C20	H41	1.090572
C20	H42	1.089269

Total SCF energy

	Value	Units
Total Energy	-1584.17510953	Eh
Nuclear Repulsion	2040.98924709	Eh
Electronic Energy	-3625.16435661	Eh
One Electron Energy	-6230.41837885	Eh
Two Electron Energy	2605.25402223	Eh
Potential Energy	-3163.13239371	Eh
Kinetic Energy	1578.95728418	Eh
Virial Ratio	2.00330460
Dispersion correction	-0.022729817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.72338	18.26190	0.53853
y	10.42436	-10.28805	0.13631
z	-14.08197	12.63782	-1.44415
μ [Debye]			3.93295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17510953	Eh
Final Single Point Energy	-1584.19783934
Nuclear Repulsion	2040.98924709	Eh
Dispersion correction	-0.022729817	Eh

Report data

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