butamifos_CONF111_water

Title:	butamifos_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378622
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_CONF111_water
S	-0.112086	2.480898	1.487743
P	0.580306	0.890591	0.654057
O	-0.293501	-0.479194	0.940452
O	0.510971	0.835791	-0.945921
O	0.121062	-2.236836	-1.136664
O	-0.877611	-1.391834	-2.826464
N	2.092787	0.476904	1.100374
N	-0.785037	-1.614748	-1.640869
C	2.853722	-0.667209	0.585069
C	4.280747	-0.219261	0.277746
C	2.796737	-1.838712	1.553726
C	5.124118	-1.301042	-0.380680
C	-1.570251	-0.607541	0.480499
C	0.718195	1.994040	-1.774951
C	-1.843804	-1.133772	-0.782844
C	-2.621118	-0.190457	1.275375
C	-3.940996	-0.305782	0.845964
C	-3.148670	-1.226200	-1.239319
C	-4.188741	-0.822777	-0.423133
C	2.165823	2.412468	-1.834362
C	-5.059293	0.112743	1.746279
H	2.392734	-0.967007	-0.358566
H	4.760290	0.115347	1.203304
H	4.232010	0.650324	-0.381831
H	2.414522	0.856960	1.981298
H	3.281923	-1.584130	2.498711
H	3.301072	-2.713875	1.144607
H	1.767683	-2.125616	1.767895
H	6.089915	-0.900858	-0.689932
H	5.320158	-2.138905	0.288425
H	4.632972	-1.696462	-1.272204
H	0.087187	2.809996	-1.416870
H	0.357739	1.697159	-2.758482
H	-2.400839	0.226942	2.249764
H	-3.356092	-1.633622	-2.219451
H	-5.206116	-0.916076	-0.779171
H	2.807314	1.595222	-2.164621
H	2.527648	2.775867	-0.872743
H	2.266293	3.227043	-2.552315
H	-5.204551	-0.620256	2.541871
H	-5.997952	0.202961	1.202734
H	-4.845848	1.067746	2.225686

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	1.924452
P2	N7	1.630317
P2	O3	1.649810
P2	O4	1.602417
O3	C13	1.363129
O4	C14	1.439366
O5	N8	1.209228
O6	N8	1.209916
N7	H25	1.011920
N7	C9	1.467500
N8	C15	1.445176
C9	C10	1.526927
C9	C11	1.521172
C9	H22	1.092170
C10	H24	1.092518
C10	H23	1.094798
C10	C12	1.521529
C11	H26	1.092343
C11	H28	1.089557
C11	H27	1.089790
C12	H29	1.090205
C12	H30	1.090022
C12	H31	1.091969
C13	C15	1.395631
C13	C16	1.382067
C14	C20	1.508058
C14	H32	1.091869
C14	H33	1.088761
C15	C18	1.385492
C16	H34	1.082672
C16	C17	1.392757
C17	C21	1.495433
C17	C19	1.392576
C18	H35	1.081515
C18	C19	1.382265
C19	H36	1.081906
C20	H38	1.089811
C20	H39	1.090451
C20	H37	1.090171
C21	H42	1.089688
C21	H41	1.088421
C21	H40	1.091492

Solvation input


CPCM Dielectric	-0.02838830Eh
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	-1658.11330196	Eh
Nuclear Repulsion	2214.37021012	Eh
Electronic Energy	-3872.48351208	Eh
One Electron Energy	-6679.62387070	Eh
Two Electron Energy	2807.14035862	Eh
Potential Energy	-3310.85275171	Eh
Kinetic Energy	1652.73944975	Eh
Virial Ratio	2.00325148
Dispersion correction	-0.023527297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.07883	-18.52873	-0.44989
y	-0.60336	0.69412	0.09076
z	0.70598	-0.25712	0.44886
μ [Debye]			1.63175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.11330196	Eh
Final Single Point Energy	-1658.13682926
CPCM Dielectric	-0.0283883	Eh
Nuclear Repulsion	2214.37021012	Eh
Dispersion correction	-0.023527297	Eh

Report data

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