Tebupirimfos_CONF183_gas

Title:	Tebupirimfos_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393196
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_CONF183_gas
S	1.598577	0.478123	1.937984
P	1.771138	0.065308	0.076827
O	3.057662	0.597409	-0.684522
O	0.605796	0.659818	-0.888651
O	1.737457	-1.472120	-0.334231
N	-2.634286	-0.920843	-0.968871
N	-2.735130	0.946736	0.455291
C	-4.741777	-0.421134	0.122042
C	-5.390324	0.635698	1.011652
C	-4.811849	-1.787726	0.816403
C	-5.485090	-0.491942	-1.216725
C	-3.282852	-0.101487	-0.143610
C	3.580705	1.926816	-0.449365
C	-0.708508	0.392712	-0.615411
C	-1.359506	-0.679222	-1.203761
C	-1.455345	1.193627	0.227227
C	4.852631	1.800303	0.361488
C	3.785705	2.578420	-1.800097
C	2.220531	-2.501088	0.540235
C	3.726818	-2.491705	0.668809
H	-4.894576	0.714501	1.978262
H	-6.434728	0.372031	1.187924
H	-5.366708	1.623475	0.551781
H	-4.287333	-1.773818	1.773460
H	-5.851277	-2.055799	1.013809
H	-4.371011	-2.569855	0.199153
H	-6.533937	-0.743914	-1.050584
H	-5.053525	-1.247244	-1.871804
H	-5.454007	0.466588	-1.737947
H	2.850756	2.505351	0.125965
H	-0.834128	-1.346072	-1.879912
H	-1.010598	2.048920	0.724381
H	5.285577	2.785581	0.535199
H	4.649320	1.348306	1.331850
H	5.592255	1.193091	-0.161645
H	4.168554	3.590528	-1.668316
H	2.849475	2.642317	-2.353623
H	4.504796	2.022226	-2.402231
H	1.746563	-2.395941	1.518710
H	1.872554	-3.431010	0.092360
H	4.046545	-3.364120	1.239193
H	4.210775	-2.529011	-0.306372
H	4.078697	-1.606371	1.198478

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	1.914184
P2	O4	1.625919
P2	O3	1.586798
P2	O5	1.591788
O3	C13	1.447824
O4	C14	1.368722
O5	C19	1.434164
N6	C15	1.318567
N6	C12	1.331555
N7	C16	1.323185
N7	C12	1.325690
C8	C12	1.516973
C8	C9	1.526078
C8	C10	1.534477
C8	C11	1.532914
C9	H23	1.089836
C9	H21	1.089179
C9	H22	1.091500
C10	H26	1.089524
C10	H25	1.091441
C10	H24	1.091453
C11	H28	1.088971
C11	H27	1.091409
C11	H29	1.091521
C13	C18	1.513635
C13	C17	1.513699
C13	H30	1.094775
C14	C16	1.381763
C14	C15	1.385279
C15	H31	1.085307
C16	H32	1.084660
C17	H35	1.090605
C17	H33	1.090133
C17	H34	1.089605
C18	H36	1.090093
C18	H38	1.090417
C18	H37	1.089496
C19	C20	1.511794
C19	H40	1.089236
C19	H39	1.092298
C20	H41	1.090262
C20	H43	1.090039
C20	H42	1.089304

Total SCF energy

	Value	Units
Total Energy	-1584.17822110	Eh
Nuclear Repulsion	2000.22396256	Eh
Electronic Energy	-3584.40218366	Eh
One Electron Energy	-6149.12797627	Eh
Two Electron Energy	2564.72579261	Eh
Potential Energy	-3163.15321514	Eh
Kinetic Energy	1578.97499404	Eh
Virial Ratio	2.00329532
Dispersion correction	-0.020719984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.82014	7.05997	1.23983
y	-2.57282	2.42611	-0.14670
z	-0.55250	0.11766	-0.43484
μ [Debye]			3.36034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1782211	Eh
Final Single Point Energy	-1584.19894108
Nuclear Repulsion	2000.22396256	Eh
Dispersion correction	-0.020719984	Eh

Report data

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