Tebupirimfos_CONF289_octanol

Title:	Tebupirimfos_CONF289_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393029
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_CONF289_octanol
S	3.535804	-0.527923	1.604343
P	1.943017	-0.315816	0.566245
O	1.956831	0.769654	-0.596631
O	0.668608	0.091697	1.492364
O	1.352382	-1.593742	-0.172079
N	-2.657276	-1.047810	0.689096
N	-2.397022	1.139309	-0.123040
C	-4.522634	-0.034693	-0.486249
C	-4.934229	1.272329	-1.157515
C	-5.483391	-0.333545	0.670751
C	-4.596048	-1.172800	-1.511235
C	-3.106878	0.035053	0.055443
C	2.871936	1.894838	-0.665189
C	-0.607069	0.078884	0.986070
C	-1.421853	-1.030568	1.149598
C	-1.153931	1.167721	0.338877
C	2.895907	2.325698	-2.113896
C	2.427782	2.996516	0.272384
C	2.186069	-2.593874	-0.791941
C	2.908840	-2.088271	-2.016941
H	-5.957301	1.183724	-1.527745
H	-4.297279	1.518080	-2.007651
H	-4.906756	2.115284	-0.466162
H	-5.246255	-1.277865	1.160514
H	-5.457573	0.454281	1.426304
H	-6.507603	-0.399673	0.298783
H	-5.610151	-1.254876	-1.907035
H	-4.333089	-2.133339	-1.067531
H	-3.926231	-0.996279	-2.355420
H	3.862869	1.538645	-0.370276
H	-1.062800	-1.913415	1.668986
H	-0.588296	2.082433	0.196113
H	3.210524	1.510952	-2.767001
H	1.914875	2.674126	-2.441138
H	3.602465	3.145525	-2.240552
H	1.438137	3.372226	0.007427
H	3.129925	3.828600	0.208782
H	2.409421	2.666937	1.312017
H	2.889999	-2.979860	-0.051911
H	1.498274	-3.396593	-1.051406
H	3.681032	-1.358922	-1.771474
H	3.402074	-2.932393	-2.500302
H	2.221359	-1.646720	-2.738452

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	1.913010
P2	O4	1.627231
P2	O3	1.590823
P2	O5	1.589675
O3	C13	1.451949
O4	C14	1.372534
O5	C19	1.442056
N6	C15	1.318571
N6	C12	1.332760
N7	C12	1.324814
N7	C16	1.326443
C8	C12	1.517452
C8	C9	1.525882
C8	C10	1.533302
C8	C11	1.533386
C9	H23	1.090549
C9	H21	1.091603
C9	H22	1.090335
C10	H24	1.089881
C10	H26	1.091670
C10	H25	1.091878
C11	H29	1.091999
C11	H28	1.090255
C11	H27	1.091695
C13	H30	1.093524
C13	C17	1.511611
C13	C18	1.513278
C14	C16	1.379668
C14	C15	1.386181
C15	H31	1.085404
C16	H32	1.084907
C17	H35	1.089671
C17	H33	1.090569
C17	H34	1.091290
C18	H37	1.090602
C18	H36	1.091218
C18	H38	1.090778
C19	H39	1.091855
C19	C20	1.509522
C19	H40	1.088458
C20	H41	1.090176
C20	H42	1.090623
C20	H43	1.090035

Solvation input


CPCM Dielectric	-0.02006581Eh
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	-1584.19498712	Eh
Nuclear Repulsion	2018.71274188	Eh
Electronic Energy	-3602.90772901	Eh
One Electron Energy	-6186.27616096	Eh
Two Electron Energy	2583.36843196	Eh
Potential Energy	-3163.10945773	Eh
Kinetic Energy	1578.91447061	Eh
Virial Ratio	2.00334440
Dispersion correction	-0.021607849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.60500	16.09800	0.49300
y	5.79839	-5.56046	0.23793
z	-18.74337	17.25840	-1.48496
μ [Debye]			4.02277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19498712	Eh
Final Single Point Energy	-1584.21659497
CPCM Dielectric	-0.02006581	Eh
Nuclear Repulsion	2018.71274188	Eh
Dispersion correction	-0.021607849	Eh

Report data

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