Tebupirimfos_CONF94_gas

Title:	Tebupirimfos_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393104
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_CONF94_gas
S	1.790336	0.478637	1.946608
P	1.795617	0.024889	0.087024
O	3.043285	0.492611	-0.778136
O	0.590758	0.640663	-0.808327
O	1.653560	-1.518015	-0.283295
N	-2.712167	0.863222	0.637318
N	-2.672136	-0.879775	-0.939765
C	-4.764865	-0.399094	0.186592
C	-5.338248	0.489903	1.286412
C	-4.933758	-1.872354	0.575172
C	-5.510416	-0.135406	-1.128094
C	-3.291919	-0.116764	-0.040798
C	3.828690	1.662943	-0.461027
C	-0.715729	0.364988	-0.513172
C	-1.431012	1.105109	0.408161
C	-1.396318	-0.645561	-1.172932
C	5.121095	1.531704	-1.237713
C	3.065439	2.927330	-0.802435
C	2.200804	-2.552510	0.543336
C	3.710105	-2.614164	0.471600
H	-4.830585	0.335622	2.238282
H	-6.395778	0.259752	1.427628
H	-5.253644	1.547692	1.040443
H	-4.420843	-2.097499	1.511923
H	-5.991355	-2.103472	0.713860
H	-4.539548	-2.534473	-0.194522
H	-5.128003	-0.762287	-1.933056
H	-5.416504	0.907689	-1.435697
H	-6.573694	-0.349858	-1.006610
H	4.041284	1.646031	0.612416
H	-0.961520	1.907726	0.966893
H	-0.893247	-1.265632	-1.908089
H	4.941056	1.546920	-2.313195
H	5.781486	2.364088	-0.995445
H	5.642374	0.607649	-0.989154
H	2.173342	3.037845	-0.186416
H	2.767431	2.936563	-1.851120
H	3.696118	3.797883	-0.621032
H	1.865980	-2.408285	1.573145
H	1.755423	-3.472796	0.167819
H	4.170560	-1.738397	0.928742
H	4.062644	-3.490653	1.015655
H	4.057574	-2.693080	-0.557858

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	1.914149
P2	O4	1.622503
P2	O3	1.588692
P2	O5	1.593069
O3	C13	1.444679
O4	C14	1.367487
O5	C19	1.432821
N6	C15	1.323775
N6	C12	1.325265
N7	C16	1.317928
N7	C12	1.332088
C8	C11	1.534202
C8	C10	1.532976
C8	C12	1.516900
C8	C9	1.526004
C9	H23	1.089301
C9	H22	1.091458
C9	H21	1.089762
C10	H26	1.089143
C10	H25	1.091403
C10	H24	1.091455
C11	H28	1.091552
C11	H29	1.091471
C11	H27	1.089579
C13	C18	1.515845
C13	H30	1.094423
C13	C17	1.513531
C14	C15	1.381399
C14	C16	1.385530
C15	H31	1.084803
C16	H32	1.085368
C17	H34	1.089804
C17	H35	1.089675
C17	H33	1.090554
C18	H38	1.090195
C18	H36	1.089739
C18	H37	1.090245
C19	H39	1.092435
C19	C20	1.512262
C19	H40	1.089176
C20	H43	1.089379
C20	H42	1.090189
C20	H41	1.089938

Total SCF energy

	Value	Units
Total Energy	-1584.17834808	Eh
Nuclear Repulsion	1999.92860197	Eh
Electronic Energy	-3584.10695005	Eh
One Electron Energy	-6148.52639636	Eh
Two Electron Energy	2564.41944631	Eh
Potential Energy	-3163.15063452	Eh
Kinetic Energy	1578.97228645	Eh
Virial Ratio	2.00329712
Dispersion correction	-0.020706973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.92338	8.19601	1.27263
y	-2.23989	2.01989	-0.22001
z	-2.27091	1.77880	-0.49211
μ [Debye]			3.51297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17834808	Eh
Final Single Point Energy	-1584.19905505
Nuclear Repulsion	1999.92860197	Eh
Dispersion correction	-0.020706973	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License