butamifos_CONF258_water

Title:	butamifos_CONF258_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378609
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_CONF258_water
S	0.028246	2.845336	1.706369
P	0.714021	1.400915	0.632782
O	-0.354422	0.801966	-0.474560
O	1.888820	1.769868	-0.384246
O	-1.336067	-1.751648	-3.358208
O	0.331821	-0.786490	-2.450946
N	1.218214	0.092301	1.464556
N	-0.797872	-1.218851	-2.412413
C	1.889651	-1.083839	0.897355
C	3.399842	-0.990814	1.110309
C	1.277699	-2.339972	1.495836
C	4.181121	-2.118948	0.453187
C	-1.299435	-0.131426	-0.229518
C	1.959279	3.006069	-1.120624
C	-1.554692	-1.119874	-1.184956
C	-2.079622	-0.095802	0.919025
C	-3.083457	-1.027845	1.141831
C	-2.573126	-2.046932	-0.978560
C	-3.318311	-2.010282	0.177686
C	1.008467	3.048777	-2.291544
C	-3.901354	-0.982088	2.391845
H	1.694482	-1.088874	-0.177256
H	3.605929	-0.971129	2.185341
H	3.746490	-0.035406	0.710317
H	1.337016	0.224997	2.460636
H	1.451482	-2.384406	2.573343
H	1.706965	-3.237217	1.051122
H	0.201345	-2.367988	1.322766
H	3.972936	-3.087617	0.907833
H	3.948919	-2.194401	-0.611089
H	5.253841	-1.944977	0.541064
H	2.991570	3.064383	-1.461038
H	1.783294	3.841246	-0.439655
H	-1.913977	0.689953	1.645569
H	-2.769905	-2.810256	-1.717578
H	-4.097659	-2.744686	0.332338
H	-0.033228	3.110329	-1.977450
H	1.129672	2.180156	-2.938992
H	1.225110	3.939047	-2.882505
H	-3.691331	-0.090709	2.979776
H	-3.695546	-1.853036	3.016123
H	-4.966931	-0.998967	2.162140

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	1.925936
P2	O3	1.651217
P2	O4	1.597068
P2	N7	1.630500
O3	C13	1.350672
O4	C14	1.440628
O5	N8	1.211633
O6	N8	1.210218
N7	H25	1.011878
N7	C9	1.468281
N8	C15	1.445415
C9	H22	1.092202
C9	C10	1.527966
C9	C11	1.520044
C10	H23	1.094785
C10	C12	1.521477
C10	H24	1.092228
C11	H27	1.089536
C11	H26	1.092335
C11	H28	1.090539
C12	H29	1.090121
C12	H30	1.091922
C12	H31	1.090283
C13	C16	1.388925
C13	C15	1.398230
C14	C20	1.508947
C14	H33	1.091884
C14	H32	1.088534
C15	C18	1.392567
C16	H34	1.082920
C16	C17	1.387815
C17	C19	1.396393
C17	C21	1.494518
C18	C19	1.376063
C18	H35	1.080524
C19	H36	1.081966
C20	H39	1.090298
C20	H38	1.090129
C20	H37	1.089758
C21	H42	1.090185
C21	H40	1.088269
C21	H41	1.091160

Solvation input


CPCM Dielectric	-0.02976781Eh
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	-1658.11175534	Eh
Nuclear Repulsion	2210.43900066	Eh
Electronic Energy	-3868.55075600	Eh
One Electron Energy	-6671.07662674	Eh
Two Electron Energy	2802.52587075	Eh
Potential Energy	-3310.83953935	Eh
Kinetic Energy	1652.72778401	Eh
Virial Ratio	2.00325763
Dispersion correction	-0.023534466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.38732	-11.72447	-0.33715
y	-10.45053	9.13343	-1.31710
z	8.50610	-6.68850	1.81760
μ [Debye]			5.76942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.11175534	Eh
Final Single Point Energy	-1658.13528981
CPCM Dielectric	-0.02976781	Eh
Nuclear Repulsion	2210.43900066	Eh
Dispersion correction	-0.023534466	Eh

Report data

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