butamifos_CONF523_water

Title:	butamifos_CONF523_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378595
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21N2O4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
butamifos_CONF523_water
S	-0.128147	2.027995	2.269856
P	0.647187	1.078156	0.782590
O	-0.395991	0.680539	-0.433554
O	1.659956	1.905529	-0.133702
O	-0.339737	-2.708324	-2.444078
O	0.031340	-0.622313	-2.705951
N	1.439364	-0.278615	1.203397
N	-0.548737	-1.544627	-2.180232
C	2.146012	-1.224087	0.335801
C	3.642667	-1.240650	0.640162
C	1.551994	-2.616133	0.500633
C	4.366840	0.075422	0.411439
C	-1.467475	-0.145039	-0.346830
C	1.282597	3.149401	-0.756211
C	-1.561364	-1.254851	-1.192294
C	-2.498323	0.098281	0.547537
C	-3.608425	-0.735751	0.616853
C	-2.653200	-2.110480	-1.114239
C	-3.669732	-1.849067	-0.220799
C	2.510344	4.014630	-0.879562
C	-4.732265	-0.417121	1.550266
H	2.006408	-0.893879	-0.695899
H	4.094518	-2.014947	0.014970
H	3.783010	-1.567144	1.675713
H	1.485907	-0.468478	2.196830
H	0.474805	-2.619540	0.338036
H	1.735358	-2.992250	1.509624
H	2.006448	-3.314310	-0.202319
H	5.434753	-0.041429	0.596261
H	4.249628	0.424489	-0.615947
H	4.009556	0.861252	1.076248
H	0.520206	3.651296	-0.156006
H	0.854348	2.931543	-1.735550
H	-2.436357	0.963854	1.193328
H	-2.718991	-2.966966	-1.770727
H	-4.525071	-2.510473	-0.181786
H	2.239816	4.950778	-1.367849
H	3.281827	3.535227	-1.482586
H	2.928827	4.254284	0.098028
H	-4.406599	0.225192	2.366534
H	-5.168231	-1.321676	1.972325
H	-5.528833	0.106549	1.018001

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	1.927511
P2	O3	1.650856
P2	O4	1.596821
P2	N7	1.626484
O3	C13	1.355425
O4	C14	1.441227
O5	N8	1.211399
O6	N8	1.209766
N7	H25	1.012484
N7	C9	1.464920
N8	C15	1.444093
C9	C10	1.527379
C9	H22	1.092214
C9	C11	1.522439
C10	H24	1.094833
C10	H23	1.092964
C10	C12	1.519469
C11	H28	1.090010
C11	H27	1.092314
C11	H26	1.089397
C12	H29	1.090069
C12	H30	1.091379
C12	H31	1.089565
C13	C16	1.386270
C13	C15	1.398323
C14	H33	1.090855
C14	C20	1.507050
C14	H32	1.092421
C15	C18	1.389352
C16	H34	1.081713
C16	C17	1.390230
C17	C19	1.394594
C17	C21	1.495260
C18	C19	1.378372
C18	H35	1.081144
C19	H36	1.081936
C20	H38	1.090253
C20	H37	1.089946
C20	H39	1.090066
C21	H42	1.091814
C21	H40	1.088539
C21	H41	1.089229

Solvation input


CPCM Dielectric	-0.02988770Eh
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	-1658.11245325	Eh
Nuclear Repulsion	2204.63346783	Eh
Electronic Energy	-3862.74592108	Eh
One Electron Energy	-6659.51064486	Eh
Two Electron Energy	2796.76472378	Eh
Potential Energy	-3310.83840197	Eh
Kinetic Energy	1652.72594872	Eh
Virial Ratio	2.00325916
Dispersion correction	-0.023653617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.77828	-13.82532	-1.04704
y	-0.55034	-0.10268	-0.65302
z	4.69515	-3.96987	0.72527
μ [Debye]			3.63819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.11245325	Eh
Final Single Point Energy	-1658.13610687
CPCM Dielectric	-0.0298877	Eh
Nuclear Repulsion	2204.63346783	Eh
Dispersion correction	-0.023653617	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License