Tebupirimfos_CONF81_gas

Title:	Tebupirimfos_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393111
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_CONF81_gas
S	1.910040	-0.523859	1.921022
P	1.946693	-0.443332	0.007783
O	1.850476	0.993920	-0.665938
O	0.728927	-1.202592	-0.759860
O	3.189946	-1.108655	-0.726193
N	-2.396400	0.539964	-1.234619
N	-2.552649	-0.797159	0.693084
C	-4.479699	0.528880	0.059300
C	-5.390567	-0.703281	0.112543
C	-4.959164	1.472106	-1.040341
C	-4.526124	1.251750	1.411772
C	-3.055714	0.066957	-0.186297
C	2.197459	2.217989	0.018301
C	-0.551403	-0.763819	-0.551564
C	-1.150337	0.130840	-1.416734
C	-1.312664	-1.209292	0.518288
C	3.703165	2.355479	0.115948
C	1.547735	3.340226	-0.762153
C	3.951956	-2.171230	-0.137990
C	3.216704	-3.491619	-0.154743
H	-5.078062	-1.394537	0.893868
H	-5.386260	-1.240671	-0.837490
H	-6.419283	-0.401499	0.316917
H	-4.949757	0.993110	-2.019078
H	-5.982891	1.786574	-0.830285
H	-4.340104	2.365648	-1.109147
H	-5.544589	1.581245	1.625534
H	-3.886058	2.135959	1.413281
H	-4.203797	0.598808	2.221973
H	1.770624	2.175342	1.024744
H	-0.614149	0.518989	-2.276445
H	-0.905159	-1.910696	1.238592
H	3.959101	3.306413	0.583426
H	4.136243	1.564765	0.728855
H	4.166957	2.326628	-0.870534
H	1.737497	4.290814	-0.263899
H	0.467885	3.206133	-0.825452
H	1.949002	3.405210	-1.774251
H	4.861223	-2.223053	-0.735449
H	4.230883	-1.897215	0.882277
H	3.883552	-4.280371	0.194180
H	2.351275	-3.476178	0.507406
H	2.883298	-3.750184	-1.158831

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	1.915284
P2	O3	1.590236
P2	O5	1.589671
P2	O4	1.627484
O3	C13	1.444619
O4	C14	1.369363
O5	C19	1.433774
N6	C12	1.325673
N6	C15	1.324093
N7	C16	1.318321
N7	C12	1.331571
C8	C11	1.534235
C8	C10	1.526032
C8	C12	1.517045
C8	C9	1.533211
C9	H23	1.091374
C9	H22	1.091499
C9	H21	1.089019
C10	H24	1.089703
C10	H25	1.091343
C10	H26	1.089214
C11	H29	1.089336
C11	H27	1.091573
C11	H28	1.091564
C13	C17	1.515120
C13	H30	1.094045
C13	C18	1.513495
C14	C15	1.381179
C14	C16	1.386560
C15	H31	1.085016
C16	H32	1.084834
C17	H33	1.090098
C17	H34	1.090156
C17	H35	1.090450
C18	H37	1.089983
C18	H36	1.089901
C18	H38	1.090679
C19	H40	1.092625
C19	H39	1.089224
C19	C20	1.511391
C20	H43	1.089132
C20	H41	1.090212
C20	H42	1.089792

Total SCF energy

	Value	Units
Total Energy	-1584.17801374	Eh
Nuclear Repulsion	2020.23860459	Eh
Electronic Energy	-3604.41661833	Eh
One Electron Energy	-6189.13041973	Eh
Two Electron Energy	2584.71380140	Eh
Potential Energy	-3163.14740073	Eh
Kinetic Energy	1578.96938698	Eh
Virial Ratio	2.00329875
Dispersion correction	-0.021055016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.21471	13.28529	1.07058
y	10.06594	-9.90115	0.16479
z	-0.74647	0.37847	-0.36800
μ [Debye]			2.90779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17801374	Eh
Final Single Point Energy	-1584.19906876
Nuclear Repulsion	2020.23860459	Eh
Dispersion correction	-0.021055016	Eh

Report data

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