Tebupirimfos_CONF53_gas

Title:	Tebupirimfos_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393122
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_CONF53_gas
S	1.493029	0.379806	1.888227
P	1.826121	-0.240449	0.111525
O	3.025414	0.412799	-0.698318
O	0.616286	-0.018977	-0.950937
O	2.103617	-1.796086	-0.082080
N	-2.569324	-1.157077	0.358509
N	-2.870833	0.803677	-0.896479
C	-4.823198	-0.222351	0.113445
C	-5.217954	1.087129	0.806763
C	-5.213636	-1.405342	0.994835
C	-5.551476	-0.320458	-1.232620
C	-3.329565	-0.198906	-0.149923
C	3.216877	1.845400	-0.737338
C	-0.706850	-0.105791	-0.637636
C	-1.268559	-1.118262	0.118709
C	-1.576203	0.853092	-1.133087
C	4.462669	2.174959	0.056435
C	3.299465	2.252116	-2.193356
C	2.864983	-2.554238	0.867572
C	4.343486	-2.242290	0.810875
H	-6.294212	1.104783	0.987584
H	-4.962279	1.952245	0.196298
H	-4.718464	1.192512	1.771352
H	-4.960375	-2.358400	0.531451
H	-4.715803	-1.371729	1.963471
H	-6.291046	-1.391162	1.168771
H	-5.298790	0.516576	-1.882382
H	-6.631793	-0.315223	-1.076755
H	-5.297769	-1.244643	-1.755225
H	2.359015	2.339506	-0.268803
H	-0.666860	-1.917520	0.538144
H	-1.204977	1.672606	-1.741046
H	5.335558	1.668583	-0.357603
H	4.651570	3.248250	0.031547
H	4.346373	1.878646	1.098599
H	4.141600	1.768831	-2.689866
H	3.435706	3.330725	-2.272424
H	2.388156	1.987093	-2.728639
H	2.469067	-2.380123	1.871089
H	2.678092	-3.594596	0.604917
H	4.883796	-2.940870	1.450107
H	4.731936	-2.340956	-0.201978
H	4.559040	-1.235516	1.167714

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	1.911109
P2	O4	1.625293
P2	O3	1.587729
P2	O5	1.592009
O3	C13	1.445865
O4	C14	1.362491
O5	C19	1.433985
N6	C15	1.323254
N6	C12	1.324598
N7	C12	1.331523
N7	C16	1.317001
C8	C12	1.516856
C8	C9	1.533382
C8	C11	1.533592
C8	C10	1.526027
C9	H22	1.089249
C9	H21	1.091485
C9	H23	1.091342
C10	H24	1.089580
C10	H25	1.089598
C10	H26	1.091452
C11	H29	1.091605
C11	H28	1.091516
C11	H27	1.089342
C13	C18	1.514010
C13	C17	1.513500
C13	H30	1.095259
C14	C16	1.385894
C14	C15	1.382994
C15	H31	1.084795
C16	H32	1.085830
C17	H33	1.090770
C17	H34	1.090072
C17	H35	1.089694
C18	H37	1.090051
C18	H36	1.090540
C18	H38	1.089610
C19	H39	1.092754
C19	H40	1.089156
C19	C20	1.512117
C20	H42	1.089266
C20	H43	1.089675
C20	H41	1.090214

Total SCF energy

	Value	Units
Total Energy	-1584.17720548	Eh
Nuclear Repulsion	1993.46146195	Eh
Electronic Energy	-3577.63866744	Eh
One Electron Energy	-6135.50512637	Eh
Two Electron Energy	2557.86645893	Eh
Potential Energy	-3163.14605619	Eh
Kinetic Energy	1578.96885071	Eh
Virial Ratio	2.00329858
Dispersion correction	-0.020772936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.43052	7.77093	1.34042
y	2.98945	-2.98163	0.00781
z	-1.63510	1.16378	-0.47132
μ [Debye]			3.61161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17720548	Eh
Final Single Point Energy	-1584.19797842
Nuclear Repulsion	1993.46146195	Eh
Dispersion correction	-0.020772936	Eh

Report data

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