Tebupirimfos_CONF457_water

Title:	Tebupirimfos_CONF457_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392779
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_CONF457_water
S	1.570426	-1.483112	1.885945
P	1.918732	-0.486706	0.286840
O	2.131771	1.050104	0.577690
O	0.754411	-0.589127	-0.857181
O	3.167726	-0.890618	-0.605764
N	-2.405967	1.135823	-0.766799
N	-2.670907	-0.966844	0.247935
C	-4.599913	0.539321	0.080892
C	-5.289260	0.602159	-1.288196
C	-4.713889	1.901069	0.773951
C	-5.290898	-0.514799	0.940963
C	-3.137617	0.211429	-0.145515
C	2.409443	2.085416	-0.415612
C	-0.561255	-0.322356	-0.583563
C	-1.129842	0.873614	-0.982773
C	-1.390978	-1.239083	0.029521
C	1.579376	3.288582	-0.029099
C	3.892883	2.379804	-0.409474
C	3.419550	-2.264623	-0.987348
C	4.472032	-2.881119	-0.102733
H	-4.858168	1.378209	-1.920894
H	-6.350644	0.824706	-1.164047
H	-5.208526	-0.349124	-1.817800
H	-4.298071	2.703225	0.165563
H	-5.762808	2.135907	0.962243
H	-4.196224	1.903469	1.735166
H	-4.832216	-0.603735	1.926520
H	-5.280371	-1.500541	0.476734
H	-6.334301	-0.231285	1.088793
H	2.102502	1.727010	-1.401340
H	-0.541817	1.622439	-1.502816
H	-1.027188	-2.212180	0.337874
H	0.514939	3.056975	-0.003990
H	1.873306	3.671501	0.949284
H	1.730185	4.082884	-0.759671
H	4.105946	3.174078	-1.124785
H	4.484493	1.510671	-0.693783
H	4.219930	2.718756	0.574523
H	2.495506	-2.845737	-0.959869
H	3.749975	-2.221413	-2.023836
H	4.125557	-2.974843	0.925938
H	4.704690	-3.879925	-0.472590
H	5.392669	-2.297781	-0.112069

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	1.916058
P2	O3	1.578532
P2	O5	1.587411
P2	O4	1.635518
O3	C13	1.461377
O4	C14	1.370040
O5	C19	1.448072
N6	C15	1.320566
N6	C12	1.332595
N7	C16	1.326664
N7	C12	1.327007
C8	C10	1.532214
C8	C9	1.534128
C8	C12	1.515613
C8	C11	1.525894
C9	H21	1.090138
C9	H22	1.091548
C9	H23	1.091759
C10	H24	1.089263
C10	H25	1.091253
C10	H26	1.091750
C11	H28	1.089636
C11	H29	1.091295
C11	H27	1.090698
C13	C18	1.512381
C13	H30	1.092853
C13	C17	1.511956
C14	C16	1.380109
C14	C15	1.383114
C15	H31	1.084876
C16	H32	1.083671
C17	H33	1.089632
C17	H34	1.090988
C17	H35	1.089676
C18	H38	1.090916
C18	H36	1.089925
C18	H37	1.089140
C19	H40	1.088740
C19	H39	1.091928
C19	C20	1.506761
C20	H42	1.090201
C20	H43	1.089928
C20	H41	1.089492

Solvation input


CPCM Dielectric	-0.02648845Eh
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	-1584.18539264	Eh
Nuclear Repulsion	2003.82994767	Eh
Electronic Energy	-3588.01534032	Eh
One Electron Energy	-6156.50318011	Eh
Two Electron Energy	2568.48783980	Eh
Potential Energy	-3163.09954526	Eh
Kinetic Energy	1578.91415262	Eh
Virial Ratio	2.00333852
Dispersion correction	-0.021295563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.45478	11.68059	1.22581
y	11.14060	-10.46082	0.67978
z	-5.20841	3.08929	-2.11912
μ [Debye]			6.45805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18539264	Eh
Final Single Point Energy	-1584.20668821
CPCM Dielectric	-0.02648845	Eh
Nuclear Repulsion	2003.82994767	Eh
Dispersion correction	-0.021295563	Eh

Report data

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