butamifos_CONF113_octanol

Title:	butamifos_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378645
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_CONF113_octanol
S	0.043040	2.182769	1.765045
P	0.689167	0.697145	0.723050
O	-0.236493	-0.664940	0.787169
O	0.679257	0.887679	-0.869382
O	-0.804137	-1.029043	-3.053975
O	0.099267	-2.188341	-1.502248
N	2.159855	0.146258	1.169824
N	-0.750213	-1.437410	-1.917622
C	2.804774	-1.093992	0.727474
C	4.284489	-0.846111	0.447867
C	2.615169	-2.200787	1.755696
C	4.552113	0.151443	-0.666215
C	-1.511346	-0.672039	0.311798
C	0.651589	2.176096	-1.510400
C	-1.795896	-1.023062	-1.008110
C	-2.552290	-0.313374	1.148682
C	-3.872302	-0.325586	0.704558
C	-3.099009	-1.007694	-1.476777
C	-4.130006	-0.672047	-0.618910
C	2.006835	2.837484	-1.543236
C	-4.981388	0.020885	1.647066
H	2.330041	-1.394244	-0.209318
H	4.738543	-1.807553	0.193768
H	4.771634	-0.515915	1.371668
H	2.501633	0.523671	2.044308
H	3.065302	-3.131207	1.406991
H	1.560335	-2.393477	1.949660
H	3.090170	-1.937004	2.703525
H	4.221196	1.154878	-0.400699
H	5.619319	0.207853	-0.885946
H	4.043839	-0.136876	-1.588578
H	-0.080761	2.813771	-1.011403
H	0.290283	1.978608	-2.518952
H	-2.323965	-0.029805	2.168580
H	-3.312316	-1.282911	-2.500919
H	-5.147970	-0.685375	-0.985803
H	2.745914	2.217443	-2.049717
H	2.370580	3.072625	-0.542353
H	1.927024	3.776610	-2.092800
H	-4.785464	0.961902	2.162004
H	-5.088849	-0.747399	2.415224
H	-5.935212	0.108939	1.129520

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	1.926217
P2	O4	1.603821
P2	N7	1.632791
P2	O3	1.648100
O3	C13	1.360617
O4	C14	1.439336
O5	N8	1.208706
O6	N8	1.207497
N7	H25	1.011917
N7	C9	1.466224
N8	C15	1.446496
C9	H22	1.092292
C9	C10	1.526166
C9	C11	1.522559
C10	H24	1.095330
C10	H23	1.093207
C10	C12	1.519182
C11	H26	1.090824
C11	H27	1.089691
C11	H28	1.092514
C12	H29	1.089443
C12	H30	1.091051
C12	H31	1.091890
C13	C15	1.395114
C13	C16	1.382961
C14	H32	1.091771
C14	H33	1.089367
C14	C20	1.508378
C15	C18	1.384915
C16	H34	1.082929
C16	C17	1.392777
C17	C21	1.496140
C17	C19	1.392126
C18	H35	1.081717
C18	C19	1.382588
C19	H36	1.082145
C20	H37	1.089592
C20	H39	1.091031
C20	H38	1.090582
C21	H40	1.090440
C21	H42	1.088755
C21	H41	1.091730

Solvation input


CPCM Dielectric	-0.02352198Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1658.12444331	Eh
Nuclear Repulsion	2222.00557688	Eh
Electronic Energy	-3880.13002019	Eh
One Electron Energy	-6694.71337741	Eh
Two Electron Energy	2814.58335722	Eh
Potential Energy	-3310.85392000	Eh
Kinetic Energy	1652.72947670	Eh
Virial Ratio	2.00326428
Dispersion correction	-0.023750850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.26640	-15.89153	-0.62512
y	2.26106	-2.22176	0.03930
z	2.03884	-1.49873	0.54011
μ [Debye]			2.10224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.12444331	Eh
Final Single Point Energy	-1658.14819416
CPCM Dielectric	-0.02352198	Eh
Nuclear Repulsion	2222.00557688	Eh
Dispersion correction	-0.023750850	Eh

Report data

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