Tebupirimfos_CONF406_octanol

Title:	Tebupirimfos_CONF406_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392982
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_CONF406_octanol
S	1.575643	-1.033334	2.094429
P	1.793021	-0.028069	0.477806
O	3.068874	0.902135	0.493170
O	0.624426	1.055624	0.148228
O	1.783020	-0.870912	-0.876713
N	-2.528489	0.024070	-1.275743
N	-2.774032	0.252899	1.048805
C	-4.708483	-0.432645	-0.243491
C	-5.148142	-0.671524	-1.684934
C	-5.569872	0.677219	0.369782
C	-4.896075	-1.722625	0.564751
C	-3.248911	-0.026779	-0.163847
C	3.387508	2.013410	-0.397840
C	-0.682490	0.663128	0.043864
C	-1.250481	0.362963	-1.177408
C	-1.504189	0.594666	1.157554
C	4.360835	2.882364	0.366337
C	3.960306	1.506970	-1.703788
C	2.252269	-2.231729	-0.955058
C	3.755305	-2.335106	-0.874499
H	-5.045794	0.223802	-2.299115
H	-6.199913	-0.963417	-1.700492
H	-4.578180	-1.468832	-2.162925
H	-5.455989	1.619175	-0.170626
H	-6.624343	0.397864	0.326126
H	-5.316145	0.855705	1.414640
H	-4.298235	-2.541270	0.158548
H	-5.942220	-2.033607	0.538098
H	-4.615148	-1.587984	1.609653
H	2.472807	2.578241	-0.588650
H	-0.670760	0.408647	-2.093607
H	-1.126745	0.833769	2.146221
H	4.612396	3.759075	-0.230644
H	3.931951	3.231619	1.305885
H	5.286884	2.347230	0.583366
H	4.846343	0.892598	-1.536586
H	4.256642	2.359258	-2.316371
H	3.235806	0.931597	-2.278588
H	1.775518	-2.820229	-0.168695
H	1.888126	-2.595211	-1.914550
H	4.243179	-1.753026	-1.656581
H	4.138778	-2.013322	0.094718
H	4.042327	-3.379050	-1.008387

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	1.916059
P2	O4	1.627460
P2	O5	1.595370
P2	O3	1.579024
O3	C13	1.459575
O4	C14	1.368567
O5	C19	1.441581
N6	C12	1.325861
N6	C15	1.325829
N7	C16	1.319520
N7	C12	1.332012
C8	C12	1.517043
C8	C9	1.525818
C8	C11	1.533784
C8	C10	1.532936
C9	H21	1.090551
C9	H22	1.091634
C9	H23	1.090427
C10	H26	1.089937
C10	H24	1.091921
C10	H25	1.091721
C11	H29	1.090352
C11	H28	1.091714
C11	H27	1.092059
C13	C18	1.513301
C13	H30	1.091843
C13	C17	1.512089
C14	C15	1.379934
C14	C16	1.385706
C15	H31	1.085165
C16	H32	1.084941
C17	H33	1.090088
C17	H35	1.091346
C17	H34	1.090262
C18	H36	1.091087
C18	H37	1.090627
C18	H38	1.089197
C19	C20	1.508739
C19	H40	1.088735
C19	H39	1.091783
C20	H42	1.090861
C20	H41	1.090179
C20	H43	1.090929

Solvation input


CPCM Dielectric	-0.02039368Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19491685	Eh
Nuclear Repulsion	2000.38089673	Eh
Electronic Energy	-3584.57581359	Eh
One Electron Energy	-6149.74096066	Eh
Two Electron Energy	2565.16514707	Eh
Potential Energy	-3163.09855184	Eh
Kinetic Energy	1578.90363499	Eh
Virial Ratio	2.00335124
Dispersion correction	-0.021108895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.58981	7.93775	1.34795
y	-0.72562	1.29994	0.57432
z	-12.12659	10.24324	-1.88334
μ [Debye]			6.06515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19491685	Eh
Final Single Point Energy	-1584.21602575
CPCM Dielectric	-0.02039368	Eh
Nuclear Repulsion	2000.38089673	Eh
Dispersion correction	-0.021108895	Eh

Report data

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