Tebupirimfos_CONF55_gas

Title:	Tebupirimfos_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393120
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_CONF55_gas
S	1.523892	0.676571	1.797155
P	1.814719	-0.142008	0.093118
O	3.014765	0.392599	-0.796778
O	0.599154	-0.008428	-0.976156
O	2.055284	-1.716062	0.068098
N	-2.555301	-1.045507	0.484314
N	-2.920352	0.663148	-1.082493
C	-4.831351	-0.287219	0.126535
C	-5.025227	0.123165	1.592344
C	-5.314251	-1.729610	-0.065524
C	-5.636237	0.643936	-0.775531
C	-3.348920	-0.215115	-0.186966
C	3.295700	1.806474	-0.921450
C	-0.723288	-0.099528	-0.660931
C	-1.258683	-0.997418	0.252553
C	-1.619989	0.724886	-1.313580
C	4.535254	2.119654	-0.110282
C	3.448221	2.106353	-2.397263
C	2.759306	-2.391529	1.118934
C	4.241108	-2.091662	1.115531
H	-6.082297	0.074901	1.860438
H	-4.685686	1.145793	1.766123
H	-4.474549	-0.535056	2.263666
H	-5.197096	-2.052392	-1.101646
H	-4.763166	-2.421990	0.569213
H	-6.373551	-1.806572	0.186272
H	-5.337077	1.684689	-0.657942
H	-6.696083	0.567327	-0.526345
H	-5.520368	0.388551	-1.828775
H	2.454557	2.379839	-0.518008
H	-0.634425	-1.692618	0.803367
H	-1.274183	1.447225	-2.046480
H	5.389641	1.539841	-0.461841
H	4.784910	3.176993	-0.200127
H	4.373054	1.902885	0.945165
H	4.273162	1.540140	-2.830800
H	3.655814	3.166762	-2.540927
H	2.539077	1.863221	-2.946181
H	2.313514	-2.128299	2.081284
H	2.576238	-3.449822	0.938149
H	4.737513	-2.723166	1.852672
H	4.686364	-2.292969	0.142132
H	4.442887	-1.054626	1.382590

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	1.912693
P2	O4	1.624435
P2	O5	1.592527
P2	O3	1.586767
O3	C13	1.446897
O4	C14	1.362541
O5	C19	1.433931
N6	C15	1.318046
N6	C12	1.330413
N7	C16	1.322179
N7	C12	1.325513
C8	C12	1.516932
C8	C10	1.533157
C8	C9	1.534470
C8	C11	1.525980
C9	H22	1.091446
C9	H21	1.091605
C9	H23	1.089575
C10	H24	1.091541
C10	H26	1.091531
C10	H25	1.089025
C11	H27	1.089262
C11	H29	1.089940
C11	H28	1.091438
C13	H30	1.095004
C13	C18	1.513676
C13	C17	1.514123
C14	C16	1.381912
C14	C15	1.388275
C15	H31	1.084618
C16	H32	1.085586
C17	H34	1.090122
C17	H35	1.089617
C17	H33	1.090758
C18	H37	1.090047
C18	H36	1.090449
C18	H38	1.089480
C19	C20	1.511843
C19	H39	1.092766
C19	H40	1.089119
C20	H43	1.089715
C20	H41	1.090226
C20	H42	1.089166

Total SCF energy

	Value	Units
Total Energy	-1584.17701477	Eh
Nuclear Repulsion	1992.97726447	Eh
Electronic Energy	-3577.15427923	Eh
One Electron Energy	-6134.52020751	Eh
Two Electron Energy	2557.36592828	Eh
Potential Energy	-3163.14019006	Eh
Kinetic Energy	1578.96317529	Eh
Virial Ratio	2.00330207
Dispersion correction	-0.020738426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.15049	7.51567	1.36518
y	1.54876	-1.64691	-0.09815
z	-0.79851	0.42940	-0.36911
μ [Debye]			3.60326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17701477	Eh
Final Single Point Energy	-1584.19775319
Nuclear Repulsion	1992.97726447	Eh
Dispersion correction	-0.020738426	Eh

Report data

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