Tebupirimfos_CONF214_octanol

Title:	Tebupirimfos_CONF214_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393045
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_CONF214_octanol
S	1.965988	-0.145622	1.919120
P	1.953425	0.152065	0.023416
O	3.169934	0.940395	-0.614932
O	0.716411	1.062365	-0.529576
O	1.850823	-1.119972	-0.921107
N	-2.442695	-0.532865	-1.239061
N	-2.538499	0.432176	0.900189
C	-4.479159	-0.789912	0.107576
C	-4.995891	-1.525271	-1.125565
C	-5.408627	0.387886	0.420889
C	-4.463556	-1.755651	1.298850
C	-3.069788	-0.267124	-0.101271
C	3.938838	1.951353	0.095463
C	-0.567176	0.609326	-0.378269
C	-1.197183	-0.101762	-1.380064
C	-1.299576	0.869110	0.768495
C	5.222309	2.126180	-0.682716
C	3.144011	3.233110	0.219949
C	1.913431	-2.485883	-0.458030
C	0.537326	-3.028568	-0.170108
H	-5.035531	-0.879299	-2.003656
H	-6.009123	-1.884958	-0.936383
H	-4.382498	-2.390878	-1.377965
H	-5.442383	1.101463	-0.405059
H	-6.425960	0.027954	0.586865
H	-5.095669	0.924167	1.316633
H	-5.467148	-2.147522	1.475938
H	-4.132372	-1.265152	2.214541
H	-3.805102	-2.607571	1.116246
H	4.165684	1.559469	1.090698
H	-0.692885	-0.318518	-2.316165
H	-0.878047	1.448948	1.582900
H	5.769657	1.187084	-0.767543
H	5.034501	2.512577	-1.685767
H	5.864645	2.838184	-0.164430
H	2.252420	3.106349	0.835315
H	2.843218	3.612816	-0.757535
H	3.759616	3.993712	0.701219
H	2.393353	-3.037509	-1.265159
H	2.555506	-2.552883	0.421495
H	0.624491	-4.075849	0.123225
H	0.053953	-2.493489	0.648036
H	-0.107461	-2.983233	-1.048042

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	1.918976
P2	O4	1.632376
P2	O3	1.583934
P2	O5	1.587680
O3	C13	1.455304
O4	C14	1.369574
O5	C19	1.443632
N6	C12	1.326058
N6	C15	1.325531
N7	C16	1.320297
N7	C12	1.331995
C8	C11	1.533633
C8	C9	1.525910
C8	C12	1.517647
C8	C10	1.532737
C9	H23	1.090519
C9	H21	1.090823
C9	H22	1.091698
C10	H25	1.091818
C10	H24	1.092026
C10	H26	1.089907
C11	H28	1.090304
C11	H27	1.091842
C11	H29	1.092096
C13	H30	1.093401
C13	C18	1.513323
C13	C17	1.511101
C14	C15	1.380633
C14	C16	1.385267
C15	H31	1.085166
C16	H32	1.084967
C17	H35	1.090030
C17	H33	1.090269
C17	H34	1.091185
C18	H38	1.090461
C18	H36	1.090724
C18	H37	1.090930
C19	H39	1.089070
C19	C20	1.507007
C19	H40	1.091015
C20	H43	1.090217
C20	H42	1.090559
C20	H41	1.091073

Solvation input


CPCM Dielectric	-0.01820436Eh
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	-1584.19573645	Eh
Nuclear Repulsion	2021.18790416	Eh
Electronic Energy	-3605.38364061	Eh
One Electron Energy	-6191.46499174	Eh
Two Electron Energy	2586.08135114	Eh
Potential Energy	-3163.11052352	Eh
Kinetic Energy	1578.91478707	Eh
Virial Ratio	2.00334467
Dispersion correction	-0.021801042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.44181	14.50611	1.06430
y	-4.11488	4.06001	-0.05487
z	-1.15423	0.62406	-0.53017
μ [Debye]			3.02552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19573645	Eh
Final Single Point Energy	-1584.21753749
CPCM Dielectric	-0.01820436	Eh
Nuclear Repulsion	2021.18790416	Eh
Dispersion correction	-0.021801042	Eh

Report data

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