Tebupirimfos_CONF49_octanol

Title:	Tebupirimfos_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392952
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_CONF49_octanol
S	1.796737	0.339029	1.782467
P	1.943391	-0.258064	-0.036146
O	1.927518	0.800557	-1.210777
O	0.727855	-1.219555	-0.542809
O	3.185984	-1.178632	-0.398298
N	-2.587071	-0.913338	0.842920
N	-2.480417	0.334762	-1.142875
C	-4.555262	0.345797	0.147811
C	-5.372233	-0.732556	0.861337
C	-5.236706	0.698900	-1.173909
C	-4.486437	1.598824	1.033113
C	-3.128223	-0.118531	-0.075549
C	2.583488	2.096993	-1.266439
C	-0.574136	-0.827407	-0.382944
C	-1.321369	-1.264851	0.695962
C	-1.213348	-0.014309	-1.301030
C	1.727057	3.142058	-0.585002
C	4.005629	2.047621	-0.749639
C	3.825409	-2.044974	0.560444
C	2.993167	-3.258301	0.895149
H	-6.397338	-0.384706	1.002251
H	-4.967416	-0.974344	1.842988
H	-5.415916	-1.656284	0.280812
H	-4.743146	1.522824	-1.687699
H	-5.263273	-0.152608	-1.856592
H	-6.268880	0.999673	-0.985161
H	-5.490945	1.981516	1.225593
H	-3.913422	2.396146	0.555581
H	-4.022765	1.382874	1.997586
H	2.607915	2.303366	-2.337105
H	-0.890281	-1.920922	1.445394
H	-0.699775	0.353608	-2.183094
H	1.703834	3.009515	0.496350
H	2.134533	4.131525	-0.795484
H	0.703252	3.120081	-0.960466
H	4.049679	1.861794	0.324620
H	4.478895	3.012602	-0.933981
H	4.597689	1.290465	-1.264200
H	4.762131	-2.334169	0.087117
H	4.065391	-1.473415	1.459259
H	2.717762	-3.818104	0.001193
H	3.578224	-3.918902	1.536126
H	2.084976	-2.997510	1.439756

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	1.919735
P2	O4	1.630552
P2	O5	1.588281
P2	O3	1.581356
O3	C13	1.454009
O4	C14	1.369130
O5	C19	1.441735
N6	C12	1.329718
N6	C15	1.321802
N7	C16	1.323755
N7	C12	1.328274
C8	C11	1.535765
C8	C10	1.528395
C8	C12	1.517211
C8	C9	1.529512
C9	H22	1.089026
C9	H21	1.091649
C9	H23	1.091875
C10	H24	1.089235
C10	H26	1.091546
C10	H25	1.091709
C11	H29	1.091712
C11	H27	1.092034
C11	H28	1.091836
C13	H30	1.090648
C13	C18	1.513937
C13	C17	1.513272
C14	C16	1.382969
C14	C15	1.383384
C15	H31	1.085318
C16	H32	1.084969
C17	H35	1.090703
C17	H34	1.090589
C17	H33	1.089692
C18	H36	1.091102
C18	H37	1.090482
C18	H38	1.090226
C19	H40	1.091851
C19	C20	1.508912
C19	H39	1.088632
C20	H42	1.090659
C20	H43	1.090605
C20	H41	1.090131

Solvation input


CPCM Dielectric	-0.01863833Eh
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	-1584.19232552	Eh
Nuclear Repulsion	2022.23424719	Eh
Electronic Energy	-3606.42657272	Eh
One Electron Energy	-6193.84148545	Eh
Two Electron Energy	2587.41491273	Eh
Potential Energy	-3163.11226282	Eh
Kinetic Energy	1578.91993730	Eh
Virial Ratio	2.00333924
Dispersion correction	-0.021618896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.69319	13.25156	1.55837
y	7.64217	-7.54065	0.10151
z	0.46589	-1.14405	-0.67816
μ [Debye]			4.32757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19232552	Eh
Final Single Point Energy	-1584.21394442
CPCM Dielectric	-0.01863833	Eh
Nuclear Repulsion	2022.23424719	Eh
Dispersion correction	-0.021618896	Eh

Report data

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