Tebupirimfos_CONF99_octanol

Title:	Tebupirimfos_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392921
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_CONF99_octanol
S	1.727516	-0.119376	1.957640
P	1.784484	-0.031507	0.041303
O	3.033809	0.672406	-0.634239
O	0.584426	0.804466	-0.669661
O	1.670421	-1.408015	-0.745955
N	-2.721476	-0.510226	-1.243362
N	-2.699571	0.607123	0.822108
C	-4.776508	-0.418773	0.091741
C	-5.538417	0.849922	0.487500
C	-4.856934	-1.437441	1.235892
C	-5.414495	-1.016788	-1.158706
C	-3.312851	-0.086032	-0.134852
C	3.821203	1.720568	-0.001884
C	-0.728735	0.477443	-0.462017
C	-1.434526	-0.239625	-1.405991
C	-1.421077	0.896271	0.662413
C	5.158660	1.723575	-0.705240
C	3.096162	3.044618	-0.094589
C	2.216452	-2.639194	-0.225455
C	3.724767	-2.651886	-0.221263
H	-6.592732	0.615575	0.646816
H	-5.485086	1.610336	-0.294622
H	-5.152630	1.287433	1.407793
H	-4.324006	-2.358628	0.991288
H	-4.435938	-1.040951	2.160747
H	-5.898555	-1.700980	1.431168
H	-5.371100	-0.331950	-2.006829
H	-6.466841	-1.231176	-0.962695
H	-4.939560	-1.950523	-1.459147
H	3.962211	1.448286	1.047639
H	-0.954688	-0.589886	-2.313988
H	-0.934185	1.480684	1.435411
H	5.057906	1.978829	-1.761253
H	5.809915	2.465139	-0.241982
H	5.652154	0.754388	-0.625927
H	2.878023	3.307771	-1.130558
H	3.723210	3.831049	0.327373
H	2.161619	3.040914	0.468302
H	1.817536	-2.811937	0.775965
H	1.821510	-3.412532	-0.882270
H	4.065253	-3.645241	0.074170
H	4.133170	-2.439019	-1.209153
H	4.142614	-1.940423	0.492204

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	1.919196
P2	O4	1.626180
P2	O3	1.585138
P2	O5	1.589830
O3	C13	1.455509
O4	C14	1.369106
O5	C19	1.443909
N6	C12	1.326069
N6	C15	1.325109
N7	C16	1.320476
N7	C12	1.331296
C8	C10	1.534026
C8	C11	1.525866
C8	C12	1.518009
C8	C9	1.531900
C9	H21	1.091733
C9	H22	1.092149
C9	H23	1.089581
C10	H25	1.090779
C10	H26	1.092044
C10	H24	1.091984
C11	H27	1.090962
C11	H29	1.089811
C11	H28	1.091703
C13	C18	1.512411
C13	H30	1.093398
C13	C17	1.511129
C14	C15	1.379643
C14	C16	1.385315
C15	H31	1.085074
C16	H32	1.084494
C17	H34	1.090256
C17	H35	1.090482
C17	H33	1.091086
C18	H37	1.090741
C18	H38	1.090977
C18	H36	1.090901
C19	C20	1.508374
C19	H40	1.088778
C19	H39	1.091703
C20	H42	1.089969
C20	H41	1.090855
C20	H43	1.090785

Solvation input


CPCM Dielectric	-0.01854084Eh
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	-1584.19678735	Eh
Nuclear Repulsion	1996.84050993	Eh
Electronic Energy	-3581.03729728	Eh
One Electron Energy	-6142.90987051	Eh
Two Electron Energy	2561.87257322	Eh
Potential Energy	-3163.11613064	Eh
Kinetic Energy	1578.91934329	Eh
Virial Ratio	2.00334244
Dispersion correction	-0.020637483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.61397	8.20629	1.59233
y	-1.41314	1.32091	-0.09222
z	-1.68701	1.12802	-0.55899
μ [Debye]			4.29592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19678735	Eh
Final Single Point Energy	-1584.21742483
CPCM Dielectric	-0.01854084	Eh
Nuclear Repulsion	1996.84050993	Eh
Dispersion correction	-0.020637483	Eh

Report data

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