butamifos_CONF115_water

Title:	butamifos_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/279771
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21N2O4PS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
butamifos_CONF115_water
S	0.431229	2.111763	1.707520
P	0.697870	1.246706	0.003334
O	-0.684566	0.792861	-0.774761
O	1.290230	2.171604	-1.157901
O	0.129134	-1.041946	-2.511619
O	-1.304347	-2.540648	-2.988797
N	1.588066	-0.120813	0.039992
N	-0.865893	-1.682860	-2.255136
C	2.658269	-0.401322	0.998305
C	2.623245	-1.877417	1.377256
C	4.010231	0.023285	0.446421
C	1.327950	-2.302929	2.050765
C	-1.466632	-0.223576	-0.320394
C	0.845148	3.532336	-1.353093
C	-1.577841	-1.430239	-1.021900
C	-2.234688	-0.035536	0.816396
C	-3.083631	-1.027570	1.293923
C	-2.427804	-2.426753	-0.553849
C	-3.156402	-2.234231	0.600362
C	1.884577	4.502210	-0.851806
C	-3.921345	-0.781026	2.506589
H	2.443071	0.186825	1.893004
H	3.465527	-2.069909	2.046377
H	2.800577	-2.483018	0.482326
H	1.666374	-0.629674	-0.834052
H	4.252902	-0.524268	-0.466712
H	4.802176	-0.166706	1.171665
H	4.018573	1.088832	0.212596
H	1.369536	-3.351042	2.348407
H	1.138546	-1.713273	2.949603
H	0.467088	-2.183419	1.391117
H	-0.112499	3.700473	-0.856302
H	0.683629	3.645265	-2.424565
H	-2.173616	0.915030	1.329766
H	-2.509459	-3.364327	-1.084405
H	-3.800875	-3.026051	0.958143
H	1.556477	5.520822	-1.060676
H	2.843639	4.351888	-1.347754
H	2.028455	4.408886	0.224396
H	-4.827776	-0.236249	2.234800
H	-3.391300	-0.177793	3.242380
H	-4.228204	-1.713408	2.977124

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	1.929682
P2	O3	1.650011
P2	N7	1.632146
P2	O4	1.598372
O3	C13	1.360596
O4	C14	1.444919
O5	N8	1.211046
O6	N8	1.210909
N7	C9	1.463688
N7	H25	1.014408
N8	C15	1.446222
C9	C10	1.524364
C9	C11	1.520746
C9	H22	1.092114
C10	C12	1.520679
C10	H24	1.095034
C10	H23	1.092801
C11	H26	1.092024
C11	H28	1.090933
C11	H27	1.090528
C12	H30	1.091548
C12	H31	1.091101
C12	H29	1.090349
C13	C15	1.400183
C13	C16	1.384760
C14	C20	1.507434
C14	H32	1.091860
C14	H33	1.089446
C15	C18	1.390881
C16	C17	1.390276
C16	H34	1.082060
C17	C21	1.494359
C17	C19	1.393683
C18	C19	1.378449
C18	H35	1.080371
C19	H36	1.081819
C20	H37	1.090342
C20	H38	1.090120
C20	H39	1.089780
C21	H40	1.091910
C21	H41	1.089140
C21	H42	1.088532

Solvation input


CPCM Dielectric	-0.02653543Eh
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	-1658.11111090	Eh
Nuclear Repulsion	2207.32629685	Eh
Electronic Energy	-3865.43740775	Eh
One Electron Energy	-6665.06449753	Eh
Two Electron Energy	2799.62708978	Eh
Potential Energy	-3310.84650596	Eh
Kinetic Energy	1652.73539506	Eh
Virial Ratio	2.00325262
Dispersion correction	-0.022853808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.37718	-12.04738	-0.67019
y	-0.12072	-0.31524	-0.43596
z	14.69579	-13.48078	1.21500
μ [Debye]			3.69694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.1111109	Eh
CPCM Dielectric	-0.02653543	Eh
Nuclear Repulsion	2207.32629685	Eh
Dispersion correction	-0.022853808	Eh

Report data

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