Tebupirimfos_CONF301_gas

Title:	Tebupirimfos_CONF301_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393162
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_CONF301_gas
S	3.644984	-0.530833	1.380206
P	2.183048	-0.305080	0.176920
O	1.822228	1.145390	-0.362035
O	0.805666	-0.828613	0.879002
O	2.243989	-1.057754	-1.227794
N	-2.172754	-0.210953	-1.110107
N	-2.682531	-0.076744	1.175977
C	-4.462294	0.275987	-0.475315
C	-4.491864	1.607650	-1.236457
C	-5.346536	0.376231	0.764348
C	-4.982557	-0.840543	-1.388050
C	-3.022733	-0.024799	-0.104545
C	1.871541	2.301101	0.510682
C	-0.466139	-0.538744	0.485257
C	-0.909616	-0.468847	-0.829242
C	-1.418145	-0.328782	1.467781
C	3.137947	3.073465	0.210231
C	0.609631	3.100887	0.268556
C	2.922341	-2.313104	-1.378072
C	2.190318	-3.460534	-0.717766
H	-5.513324	1.846336	-1.538155
H	-3.875173	1.564934	-2.133742
H	-4.131014	2.428553	-0.613966
H	-5.349347	-0.551179	1.336810
H	-5.021754	1.171106	1.434702
H	-6.374026	0.588310	0.463718
H	-4.378500	-0.930779	-2.289511
H	-6.011106	-0.630974	-1.686815
H	-4.977386	-1.805573	-0.878163
H	1.898416	1.966250	1.552955
H	-0.242164	-0.625292	-1.668929
H	-1.143425	-0.373848	2.517157
H	3.155729	3.404909	-0.828483
H	3.196697	3.955375	0.848266
H	4.020284	2.463109	0.398187
H	0.547573	3.429449	-0.769157
H	0.607391	3.987468	0.902499
H	-0.284998	2.522716	0.498648
H	2.990221	-2.462398	-2.454677
H	3.936387	-2.223524	-0.982388
H	1.159664	-3.533876	-1.064315
H	2.692842	-4.395809	-0.965013
H	2.187488	-3.367456	0.367828

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	1.906861
P2	O3	1.588876
P2	O4	1.632234
P2	O5	1.594821
O3	C13	1.449046
O4	C14	1.362552
O5	C19	1.434799
N6	C15	1.319436
N6	C12	1.329764
N7	C12	1.325961
N7	C16	1.321872
C8	C12	1.516667
C8	C9	1.534124
C8	C10	1.526007
C8	C11	1.533101
C9	H21	1.091500
C9	H23	1.091600
C9	H22	1.089611
C10	H25	1.089350
C10	H26	1.091371
C10	H24	1.089867
C11	H29	1.091464
C11	H28	1.091372
C11	H27	1.088880
C13	H30	1.095071
C13	C17	1.513473
C13	C18	1.513506
C14	C15	1.389052
C14	C16	1.384107
C15	H31	1.083993
C16	H32	1.085676
C17	H35	1.089211
C17	H33	1.090458
C17	H34	1.090094
C18	H36	1.090253
C18	H37	1.089915
C18	H38	1.089764
C19	H40	1.092190
C19	H39	1.089025
C19	C20	1.512765
C20	H42	1.090138
C20	H43	1.089581
C20	H41	1.089827

Total SCF energy

	Value	Units
Total Energy	-1584.17468296	Eh
Nuclear Repulsion	2025.73949824	Eh
Electronic Energy	-3609.91418121	Eh
One Electron Energy	-6199.77769619	Eh
Two Electron Energy	2589.86351499	Eh
Potential Energy	-3163.13662802	Eh
Kinetic Energy	1578.96194506	Eh
Virial Ratio	2.00330137
Dispersion correction	-0.022049794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.67708	21.74925	0.07217
y	8.22820	-8.07767	0.15054
z	-7.46090	6.98996	-0.47094
μ [Debye]			1.27003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17468296	Eh
Final Single Point Energy	-1584.19673276
Nuclear Repulsion	2025.73949824	Eh
Dispersion correction	-0.022049794	Eh

Report data

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