Tebupirimfos_CONF15_gas

Title:	Tebupirimfos_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393204
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_CONF15_gas
S	1.568419	-0.052795	1.831518
P	1.816624	-0.254670	-0.053483
O	3.026865	0.522105	-0.731721
O	0.596141	0.250703	-0.996890
O	2.001491	-1.739278	-0.607458
N	-2.855821	1.092664	-0.502799
N	-2.587492	-1.188179	-0.016359
C	-4.813931	-0.176340	0.166114
C	-5.115120	0.747380	1.353748
C	-5.235302	-1.601973	0.509632
C	-5.595222	0.306113	-1.061861
C	-3.328820	-0.096798	-0.135396
C	3.557819	1.755628	-0.199674
C	-0.719922	0.097882	-0.670412
C	-1.568105	1.190505	-0.762529
C	-1.293843	-1.098839	-0.281419
C	4.893444	1.966779	-0.879364
C	2.593334	2.903206	-0.427959
C	2.718049	-2.731180	0.139945
C	4.197508	-2.436595	0.250002
H	-4.576454	0.431659	2.248932
H	-6.181834	0.726370	1.584498
H	-4.836320	1.777775	1.135564
H	-6.307240	-1.626589	0.713983
H	-5.033468	-2.292988	-0.308489
H	-4.715901	-1.978662	1.389969
H	-6.667171	0.275260	-0.858457
H	-5.406054	-0.329356	-1.928861
H	-5.329265	1.328523	-1.326847
H	3.709219	1.621369	0.875976
H	-1.185471	2.161675	-1.061931
H	-0.708313	-2.007111	-0.187802
H	5.373754	2.858755	-0.477627
H	5.561160	1.122320	-0.711348
H	4.773915	2.102937	-1.954700
H	3.046007	3.835490	-0.089670
H	1.669351	2.769619	0.134941
H	2.348525	3.008948	-1.485207
H	2.269969	-2.829187	1.131744
H	2.547802	-3.660196	-0.402422
H	4.699722	-3.289928	0.706192
H	4.643946	-2.264384	-0.728478
H	4.390229	-1.569048	0.880797

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	1.911959
P2	O4	1.623268
P2	O3	1.589990
P2	O5	1.595345
O3	C13	1.444495
O4	C14	1.364538
O5	C19	1.433854
N6	C15	1.317287
N6	C12	1.331741
N7	C12	1.324707
N7	C16	1.323543
C8	C10	1.525774
C8	C12	1.517495
C8	C9	1.534421
C8	C11	1.533329
C9	H23	1.089517
C9	H22	1.091589
C9	H21	1.091419
C10	H24	1.091520
C10	H26	1.089342
C10	H25	1.089753
C11	H29	1.089162
C11	H27	1.091513
C11	H28	1.091464
C13	C18	1.516338
C13	H30	1.094518
C13	C17	1.513426
C14	C15	1.386263
C14	C16	1.383055
C15	H31	1.085920
C16	H32	1.084697
C17	H33	1.089822
C17	H34	1.089580
C17	H35	1.090492
C18	H36	1.090186
C18	H37	1.090159
C18	H38	1.090361
C19	C20	1.512512
C19	H40	1.089136
C19	H39	1.092724
C20	H43	1.089808
C20	H41	1.090186
C20	H42	1.089214

Total SCF energy

	Value	Units
Total Energy	-1584.17681984	Eh
Nuclear Repulsion	1999.76537561	Eh
Electronic Energy	-3583.94219545	Eh
One Electron Energy	-6148.12900751	Eh
Two Electron Energy	2564.18681206	Eh
Potential Energy	-3163.13328683	Eh
Kinetic Energy	1578.95646699	Eh
Virial Ratio	2.00330620
Dispersion correction	-0.021048478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.01426	8.40761	1.39335
y	3.18160	-3.14147	0.04013
z	0.08415	-0.45442	-0.37028
μ [Debye]			3.66596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17681984	Eh
Final Single Point Energy	-1584.19786832
Nuclear Repulsion	1999.76537561	Eh
Dispersion correction	-0.021048478	Eh

Report data

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