Tebupirimfos_CONF111_water

Title:	Tebupirimfos_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392914
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_CONF111_water
S	1.579854	-0.354138	1.892566
P	1.848347	-0.213494	-0.000288
O	2.167854	1.216543	-0.604496
O	0.575836	-0.638803	-0.920530
O	2.973716	-1.113298	-0.663336
N	-2.479145	0.991971	0.167105
N	-2.969207	-1.132221	-0.700740
C	-4.805692	0.299538	0.076328
C	-5.212204	1.537716	-0.732386
C	-5.027708	0.570393	1.568382
C	-5.678146	-0.878150	-0.349110
C	-3.333587	0.026704	-0.165649
C	2.988629	2.210618	0.069805
C	-0.730853	-0.381358	-0.617654
C	-1.191106	0.799650	-0.058378
C	-1.679143	-1.338027	-0.920169
C	4.449184	1.817271	0.011633
C	2.703785	3.522075	-0.623597
C	3.184442	-2.495811	-0.294605
C	4.635943	-2.696800	0.051663
H	-4.658153	2.423944	-0.424099
H	-6.274496	1.743635	-0.589591
H	-5.043978	1.388583	-1.800755
H	-4.465609	1.437677	1.913084
H	-6.085071	0.764237	1.757057
H	-4.734932	-0.286692	2.177705
H	-6.725192	-0.636832	-0.158489
H	-5.444207	-1.786807	0.205874
H	-5.581250	-1.099417	-1.412149
H	2.658872	2.264654	1.110724
H	-0.521509	1.611988	0.202537
H	-1.388535	-2.287341	-1.357558
H	5.052529	2.610181	0.454017
H	4.654594	0.904720	0.572841
H	4.781063	1.676159	-1.017733
H	3.257750	4.320376	-0.130845
H	1.644036	3.774258	-0.578413
H	3.012619	3.494206	-1.669607
H	2.545735	-2.766076	0.548467
H	2.887565	-3.103186	-1.149151
H	4.921134	-2.107692	0.923406
H	4.804837	-3.747962	0.286283
H	5.288112	-2.431427	-0.780485

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	1.916968
P2	O4	1.626966
P2	O5	1.586107
P2	O3	1.584979
O3	C13	1.454833
O4	C14	1.365814
O5	C19	1.446275
N6	C15	1.321694
N6	C12	1.331366
N7	C16	1.324677
N7	C12	1.327480
C8	C9	1.533739
C8	C10	1.532605
C8	C11	1.526146
C8	C12	1.516603
C9	H23	1.091766
C9	H22	1.091447
C9	H21	1.089685
C10	H24	1.089475
C10	H25	1.091417
C10	H26	1.091598
C11	H27	1.091273
C11	H28	1.090134
C11	H29	1.090138
C13	C17	1.513713
C13	H30	1.093239
C13	C18	1.510583
C14	C16	1.380574
C14	C15	1.385425
C15	H31	1.084587
C16	H32	1.084878
C17	H34	1.090824
C17	H33	1.090154
C17	H35	1.090711
C18	H36	1.089480
C18	H38	1.091005
C18	H37	1.090278
C19	C20	1.505707
C19	H40	1.089628
C19	H39	1.091678
C20	H42	1.090190
C20	H41	1.090100
C20	H43	1.090054

Solvation input


CPCM Dielectric	-0.02243171Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.18585824	Eh
Nuclear Repulsion	1983.62246071	Eh
Electronic Energy	-3567.80831895	Eh
One Electron Energy	-6116.42571436	Eh
Two Electron Energy	2548.61739541	Eh
Potential Energy	-3163.10511491	Eh
Kinetic Energy	1578.91925667	Eh
Virial Ratio	2.00333557
Dispersion correction	-0.020354583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.79600	8.43729	1.64129
y	6.82853	-6.79714	0.03139
z	-0.52261	-0.06280	-0.58540
μ [Debye]			4.42995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18585824	Eh
Final Single Point Energy	-1584.20621282
CPCM Dielectric	-0.02243171	Eh
Nuclear Repulsion	1983.62246071	Eh
Dispersion correction	-0.020354583	Eh

Report data

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