Tebupirimfos_CONF145_octanol

Title:	Tebupirimfos_CONF145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393075
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_CONF145_octanol
S	3.597319	-0.918851	1.274678
P	2.093785	-0.148327	0.376127
O	2.044550	1.426549	0.202576
O	0.725099	-0.382332	1.212999
O	1.794836	-0.667473	-1.101047
N	-2.259353	0.585450	-0.633792
N	-2.805045	-0.946645	1.051545
C	-4.584778	-0.064201	-0.396549
C	-5.040916	1.396522	-0.304900
C	-5.488277	-0.926661	0.478456
C	-4.689572	-0.538087	-1.851194
C	-3.133922	-0.153450	0.040857
C	3.161949	2.188292	-0.340057
C	-0.557215	-0.270638	0.754830
C	-0.984905	0.540932	-0.286470
C	-1.530576	-1.010284	1.402044
C	2.622264	3.033416	-1.470658
C	3.760612	2.999314	0.785674
C	2.049241	-2.024696	-1.520913
C	1.076807	-3.013531	-0.927030
H	-6.083609	1.483236	-0.617277
H	-4.447074	2.048180	-0.945995
H	-4.971035	1.774935	0.717050
H	-5.460011	-0.621208	1.525116
H	-6.521066	-0.835009	0.136780
H	-5.219890	-1.982596	0.433364
H	-4.082377	0.072699	-2.519924
H	-5.725149	-0.475762	-2.191697
H	-4.369495	-1.576472	-1.959596
H	3.913713	1.495732	-0.730193
H	-0.310655	1.174860	-0.849346
H	-1.267244	-1.663981	2.227477
H	3.429316	3.626765	-1.901604
H	2.202981	2.416057	-2.265689
H	1.851183	3.721473	-1.120093
H	4.596151	3.591159	0.410685
H	4.139494	2.355423	1.579875
H	3.027379	3.684916	1.213822
H	1.960037	-1.996841	-2.605577
H	3.079537	-2.287506	-1.273724
H	1.266539	-3.994416	-1.365153
H	1.193631	-3.112975	0.152873
H	0.042980	-2.746815	-1.147152

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	1.913561
P2	O3	1.585175
P2	O4	1.621239
P2	O5	1.594028
O3	C13	1.457149
O4	C14	1.366281
O5	C19	1.443282
N6	C12	1.328908
N6	C15	1.321678
N7	C16	1.323318
N7	C12	1.326201
C8	C12	1.517983
C8	C9	1.533027
C8	C10	1.525051
C8	C11	1.533474
C9	H23	1.091999
C9	H22	1.090096
C9	H21	1.091928
C10	H24	1.090687
C10	H26	1.090442
C10	H25	1.091694
C11	H29	1.091991
C11	H28	1.091900
C11	H27	1.090388
C13	C18	1.511100
C13	C17	1.511209
C13	H30	1.094072
C14	C15	1.387757
C14	C16	1.383255
C15	H31	1.083193
C16	H32	1.085359
C17	H33	1.090463
C17	H35	1.091276
C17	H34	1.090415
C18	H37	1.090368
C18	H38	1.091326
C18	H36	1.090423
C19	C20	1.508681
C19	H39	1.088682
C19	H40	1.091642
C20	H43	1.090133
C20	H42	1.090746
C20	H41	1.090910

Solvation input


CPCM Dielectric	-0.01942915Eh
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	-1584.19517760	Eh
Nuclear Repulsion	2009.63201803	Eh
Electronic Energy	-3593.82719563	Eh
One Electron Energy	-6167.88092589	Eh
Two Electron Energy	2574.05373026	Eh
Potential Energy	-3163.09706329	Eh
Kinetic Energy	1578.90188569	Eh
Virial Ratio	2.00335251
Dispersion correction	-0.021563294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.86282	19.20786	0.34504
y	5.99775	-5.67419	0.32357
z	-13.07704	11.54672	-1.53032
μ [Debye]			4.07134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1951776	Eh
Final Single Point Energy	-1584.21674089
CPCM Dielectric	-0.01942915	Eh
Nuclear Repulsion	2009.63201803	Eh
Dispersion correction	-0.021563294	Eh

Report data

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