Tebupirimfos_CONF216_octanol

Title:	Tebupirimfos_CONF216_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393043
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_CONF216_octanol
S	1.896666	0.087547	1.880326
P	1.949240	0.116788	-0.038136
O	3.162230	0.855532	-0.739506
O	0.709915	0.895009	-0.761223
O	1.915874	-1.279473	-0.794309
N	-2.548912	0.670187	0.780205
N	-2.476312	-0.764160	-1.078104
C	-4.520569	-0.683359	0.224647
C	-5.366618	-0.412091	-1.024516
C	-5.139761	0.038123	1.417748
C	-4.495989	-2.192049	0.501399
C	-3.097731	-0.222933	-0.032007
C	3.907538	1.943547	-0.125962
C	-0.577485	0.507988	-0.503681
C	-1.295672	1.036039	0.551092
C	-1.227637	-0.406846	-1.314863
C	5.229203	2.012509	-0.855143
C	3.117598	3.231974	-0.204337
C	2.098352	-2.557445	-0.150581
C	0.776987	-3.146668	0.273571
H	-5.397562	0.652454	-1.266029
H	-6.394197	-0.741616	-0.858563
H	-4.984883	-0.943350	-1.896426
H	-5.184006	1.117586	1.267716
H	-6.161509	-0.316061	1.567276
H	-4.589551	-0.145605	2.341205
H	-5.508453	-2.557534	0.683806
H	-3.896024	-2.428842	1.382628
H	-4.088304	-2.750150	-0.341993
H	4.082205	1.682125	0.921265
H	-0.857471	1.774132	1.214464
H	-0.730383	-0.845398	-2.173997
H	5.851047	2.786337	-0.404946
H	5.772236	1.069512	-0.785924
H	5.094136	2.261377	-1.909038
H	3.714979	4.048525	0.202456
H	2.196997	3.184983	0.379050
H	2.863835	3.481542	-1.235701
H	2.587133	-3.183115	-0.896327
H	2.777568	-2.457848	0.697802
H	0.094163	-3.250319	-0.570210
H	0.947986	-4.141374	0.687784
H	0.295137	-2.543808	1.043561

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	1.919405
P2	O4	1.632302
P2	O5	1.588224
P2	O3	1.583985
O3	C13	1.454544
O4	C14	1.368763
O5	C19	1.442531
N6	C15	1.325500
N6	C12	1.326105
N7	C16	1.320196
N7	C12	1.331693
C8	C11	1.534060
C8	C9	1.532904
C8	C12	1.517344
C8	C10	1.525590
C9	H23	1.090039
C9	H22	1.091808
C9	H21	1.092036
C10	H26	1.090532
C10	H24	1.090737
C10	H25	1.091684
C11	H29	1.090410
C11	H28	1.092059
C11	H27	1.091758
C13	C18	1.513338
C13	H30	1.093405
C13	C17	1.511046
C14	C16	1.384787
C14	C15	1.381006
C15	H31	1.084834
C16	H32	1.085219
C17	H33	1.090035
C17	H34	1.090376
C17	H35	1.091271
C18	H36	1.090459
C18	H37	1.090896
C18	H38	1.091051
C19	C20	1.507678
C19	H39	1.089269
C19	H40	1.091333
C20	H41	1.090394
C20	H43	1.090185
C20	H42	1.090987

Solvation input


CPCM Dielectric	-0.01834629Eh
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	-1584.19589176	Eh
Nuclear Repulsion	2015.57053531	Eh
Electronic Energy	-3599.76642707	Eh
One Electron Energy	-6180.26593911	Eh
Two Electron Energy	2580.49951204	Eh
Potential Energy	-3163.10958879	Eh
Kinetic Energy	1578.91369704	Eh
Virial Ratio	2.00334546
Dispersion correction	-0.021444098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.83907	14.02506	1.18599
y	-3.96336	3.79015	-0.17321
z	-0.22618	-0.31012	-0.53631
μ [Debye]			3.33761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19589176	Eh
Final Single Point Energy	-1584.21733585
CPCM Dielectric	-0.01834629	Eh
Nuclear Repulsion	2015.57053531	Eh
Dispersion correction	-0.021444098	Eh

Report data

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