Tebupirimfos_CONF110_gas

Title:	Tebupirimfos_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393226
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_CONF110_gas
S	1.433196	0.429939	1.868531
P	1.815739	-0.100458	0.073296
O	3.030663	0.607980	-0.668293
O	0.621913	0.122655	-1.002481
O	2.116733	-1.644590	-0.191294
N	-2.864939	0.949096	-0.775549
N	-2.543746	-1.163984	0.198139
C	-4.791208	-0.254945	0.149122
C	-4.953466	-0.409923	1.666223
C	-5.342358	-1.503121	-0.550591
C	-5.558417	0.976145	-0.323728
C	-3.312062	-0.139255	-0.165684
C	3.474404	1.945469	-0.356401
C	-0.699821	0.010826	-0.684230
C	-1.568960	1.026738	-1.028953
C	-1.252905	-1.096160	-0.056731
C	4.855252	2.082974	-0.961446
C	2.491744	2.970567	-0.886548
C	3.096694	-2.345213	0.584522
C	2.867283	-3.827018	0.418581
H	-4.570787	0.463781	2.197225
H	-4.423745	-1.287572	2.034956
H	-6.009205	-0.517185	1.922496
H	-4.823641	-2.402965	-0.222789
H	-6.403804	-1.621346	-0.325571
H	-5.240699	-1.428293	-1.634591
H	-5.198305	1.887023	0.153231
H	-6.615977	0.863058	-0.078832
H	-5.475888	1.117698	-1.400904
H	3.538260	2.035535	0.732219
H	-1.206374	1.920831	-1.526813
H	-0.641274	-1.942365	0.239449
H	4.822812	1.994523	-2.047520
H	5.270410	3.059609	-0.714613
H	5.534624	1.324146	-0.574993
H	1.526876	2.898254	-0.384471
H	2.338425	2.852058	-1.959230
H	2.875147	3.974805	-0.707384
H	4.092952	-2.064219	0.235158
H	3.012134	-2.054354	1.635091
H	3.618734	-4.376912	0.984925
H	1.886499	-4.119416	0.791582
H	2.944999	-4.129232	-0.625100

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	1.910636
P2	O4	1.622435
P2	O3	1.589930
P2	O5	1.595290
O3	C13	1.443281
O4	C14	1.364101
O5	C19	1.432860
N6	C15	1.322801
N6	C12	1.325278
N7	C16	1.317509
N7	C12	1.331445
C8	C11	1.525706
C8	C12	1.516694
C8	C10	1.533398
C8	C9	1.533604
C9	H22	1.089420
C9	H23	1.091680
C9	H21	1.091680
C10	H26	1.091325
C10	H25	1.091457
C10	H24	1.089147
C11	H27	1.089435
C11	H28	1.091419
C11	H29	1.089567
C13	H30	1.094204
C13	C18	1.515751
C13	C17	1.513846
C14	C15	1.380693
C14	C16	1.387471
C15	H31	1.085696
C16	H32	1.085301
C17	H33	1.090153
C17	H34	1.089541
C17	H35	1.089363
C18	H38	1.089767
C18	H37	1.090045
C18	H36	1.090083
C19	H40	1.093364
C19	C20	1.508613
C19	H39	1.092494
C20	H43	1.089331
C20	H42	1.089295
C20	H41	1.089866

Total SCF energy

	Value	Units
Total Energy	-1584.17778265	Eh
Nuclear Repulsion	1989.89178796	Eh
Electronic Energy	-3574.06957061	Eh
One Electron Energy	-6128.40076897	Eh
Two Electron Energy	2554.33119836	Eh
Potential Energy	-3163.14778383	Eh
Kinetic Energy	1578.97000119	Eh
Virial Ratio	2.00329821
Dispersion correction	-0.020274035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.95901	10.41890	1.45989
y	-0.39954	0.34148	-0.05806
z	-1.12897	0.74332	-0.38565
μ [Debye]			3.84087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17778265	Eh
Final Single Point Energy	-1584.19805668
Nuclear Repulsion	1989.89178796	Eh
Dispersion correction	-0.020274035	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License