Tebupirimfos_CONF29_gas

Title:	Tebupirimfos_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393167
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_CONF29_gas
S	1.867715	0.043569	1.825007
P	1.945453	-0.303611	-0.058442
O	1.878967	0.902022	-1.087222
O	0.723413	-1.204346	-0.640883
O	3.191673	-1.144179	-0.578857
N	-2.538403	-0.829711	0.862238
N	-2.487221	0.358194	-1.166108
C	-4.536149	0.388634	0.132982
C	-4.534037	1.914919	0.290694
C	-5.157077	-0.251048	1.371375
C	-5.353695	0.007364	-1.106164
C	-3.101319	-0.064752	-0.062695
C	2.484974	2.208359	-0.954244
C	-0.568123	-0.801549	-0.434902
C	-1.278704	-1.193322	0.683886
C	-1.232959	-0.004499	-1.353071
C	1.602620	3.115801	-0.119739
C	3.916624	2.142317	-0.456021
C	3.879595	-2.094547	0.243817
C	3.075633	-3.352607	0.479425
H	-4.107099	2.402911	-0.585083
H	-3.959313	2.222332	1.166200
H	-5.554303	2.280892	0.419444
H	-6.188181	0.089931	1.480666
H	-5.169178	-1.338726	1.302699
H	-4.616694	0.011454	2.279930
H	-6.385859	0.343185	-0.991238
H	-5.372937	-1.074205	-1.251912
H	-4.946492	0.462551	-2.007749
H	2.493080	2.572679	-1.983305
H	-0.820698	-1.814670	1.446063
H	-0.736520	0.339073	-2.254835
H	1.580738	2.806258	0.924076
H	1.984914	4.136111	-0.165081
H	0.580695	3.126476	-0.498477
H	3.971678	1.814177	0.582159
H	4.357807	3.137932	-0.510708
H	4.523833	1.476822	-1.068779
H	4.797613	-2.315771	-0.299120
H	4.149283	-1.625063	1.192619
H	2.748865	-3.799942	-0.458303
H	3.692450	-4.081598	1.005581
H	2.199421	-3.157956	1.097225

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	1.916757
P2	O4	1.626021
P2	O5	1.590739
P2	O3	1.586304
O3	C13	1.446183
O4	C14	1.368480
O5	C19	1.432909
N6	C15	1.323202
N6	C12	1.325722
N7	C12	1.331736
N7	C16	1.318967
C8	C9	1.534413
C8	C12	1.517427
C8	C11	1.532720
C8	C10	1.525897
C9	H22	1.091477
C9	H23	1.091538
C9	H21	1.089678
C10	H26	1.089217
C10	H25	1.089911
C10	H24	1.091507
C11	H28	1.091515
C11	H29	1.088974
C11	H27	1.091488
C13	C18	1.517303
C13	H30	1.091678
C13	C17	1.516047
C14	C15	1.382063
C14	C16	1.385760
C15	H31	1.084784
C16	H32	1.085206
C17	H35	1.089902
C17	H34	1.090521
C17	H33	1.088965
C18	H36	1.090195
C18	H37	1.090359
C18	H38	1.089522
C19	H40	1.092416
C19	C20	1.511483
C19	H39	1.089256
C20	H42	1.090290
C20	H43	1.089639
C20	H41	1.089137

Total SCF energy

	Value	Units
Total Energy	-1584.17421764	Eh
Nuclear Repulsion	2027.15191780	Eh
Electronic Energy	-3611.32613543	Eh
One Electron Energy	-6203.07490736	Eh
Two Electron Energy	2591.74877193	Eh
Potential Energy	-3163.14204925	Eh
Kinetic Energy	1578.96783161	Eh
Virial Ratio	2.00329734
Dispersion correction	-0.021553542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.96393	13.17897	1.21504
y	8.12136	-7.99352	0.12784
z	0.67416	-1.19159	-0.51743
μ [Debye]			3.37246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17421764	Eh
Final Single Point Energy	-1584.19577118
Nuclear Repulsion	2027.1519178	Eh
Dispersion correction	-0.021553542	Eh

Report data

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