butamifos_CONF296_water

Title:	butamifos_CONF296_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378608
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_CONF296_water
S	0.277619	1.994049	1.894042
P	0.805219	0.537566	0.749578
O	-0.202574	-0.767393	0.748615
O	0.785320	0.828658	-0.829464
O	-0.861459	-0.883438	-3.129659
O	0.007282	-2.131737	-1.630428
N	2.216362	-0.171350	1.155901
N	-0.807941	-1.320595	-2.002475
C	2.943999	-1.163187	0.357553
C	3.998686	-0.515038	-0.540690
C	3.521702	-2.222358	1.282935
C	5.107980	0.218525	0.197407
C	-1.479102	-0.639876	0.282401
C	0.743692	2.152216	-1.397912
C	-1.800845	-0.868359	-1.056430
C	-2.477066	-0.246408	1.154367
C	-3.792758	-0.092897	0.724226
C	-3.097604	-0.683868	-1.509464
C	-4.085501	-0.305312	-0.620613
C	-0.672682	2.554295	-1.721163
C	-4.862131	0.279814	1.700385
H	2.218709	-1.653463	-0.293277
H	3.497920	0.173923	-1.225051
H	4.433300	-1.301346	-1.163614
H	2.749805	0.304417	1.871028
H	4.094762	-2.953704	0.712003
H	2.728850	-2.753133	1.809411
H	4.186975	-1.788188	2.031001
H	4.719160	1.017063	0.831958
H	5.696397	-0.450017	0.826813
H	5.794942	0.681078	-0.511727
H	1.355173	2.103848	-2.297755
H	1.208373	2.867633	-0.717886
H	-2.218159	-0.063817	2.189560
H	-3.342645	-0.858449	-2.548057
H	-5.099222	-0.182678	-0.978094
H	-0.669226	3.550487	-2.165028
H	-1.292176	2.590112	-0.824643
H	-1.130757	1.872347	-2.437265
H	-4.529286	1.070366	2.372371
H	-5.127467	-0.578131	2.321071
H	-5.766336	0.614041	1.195156

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	1.926007
P2	O4	1.605772
P2	N7	1.630639
P2	O3	1.648807
O3	C13	1.364969
O4	C14	1.441066
O5	N8	1.210171
O6	N8	1.208701
N7	C9	1.466477
N7	H25	1.011100
N8	C15	1.444083
C9	C10	1.529478
C9	H22	1.090869
C9	C11	1.520499
C10	H23	1.092604
C10	H24	1.093254
C10	C12	1.520998
C11	H28	1.091189
C11	H27	1.089731
C11	H26	1.090517
C12	H31	1.090295
C12	H29	1.091558
C12	H30	1.090566
C13	C16	1.382416
C13	C15	1.395776
C14	H33	1.090956
C14	H32	1.089021
C14	C20	1.507406
C15	C18	1.385951
C16	C17	1.392707
C16	H34	1.082588
C17	C21	1.495112
C17	C19	1.392627
C18	H35	1.081295
C18	C19	1.381775
C19	H36	1.081879
C20	H39	1.089811
C20	H37	1.090608
C20	H38	1.090323
C21	H40	1.089644
C21	H42	1.088371
C21	H41	1.091661

Solvation input


CPCM Dielectric	-0.02823997Eh
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	-1658.11204181	Eh
Nuclear Repulsion	2230.06991426	Eh
Electronic Energy	-3888.18195607	Eh
One Electron Energy	-6710.88756761	Eh
Two Electron Energy	2822.70561154	Eh
Potential Energy	-3310.84995564	Eh
Kinetic Energy	1652.73791383	Eh
Virial Ratio	2.00325165
Dispersion correction	-0.024398763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.44025	-13.12843	-0.68818
y	3.50463	-3.07091	0.43372
z	1.16416	-0.88032	0.28384
μ [Debye]			2.18987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.11204181	Eh
Final Single Point Energy	-1658.13644057
CPCM Dielectric	-0.02823997	Eh
Nuclear Repulsion	2230.06991426	Eh
Dispersion correction	-0.024398763	Eh

Report data

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