butamifos_CONF199_octanol

Title:	butamifos_CONF199_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378637
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_CONF199_octanol
S	0.096654	1.793713	2.277919
P	0.707955	0.532636	0.961079
O	-0.229313	-0.805830	0.762972
O	0.661691	1.021807	-0.564869
O	-0.785627	-0.525373	-3.116197
O	0.117744	-1.893909	-1.746206
N	2.190219	-0.079138	1.257995
N	-0.729940	-1.087561	-2.046998
C	2.860969	-1.143440	0.506406
C	4.307877	-0.753805	0.218572
C	2.771725	-2.465332	1.253600
C	4.456367	0.492757	-0.636434
C	-1.499205	-0.706866	0.279628
C	1.085406	2.346398	-0.935826
C	-1.774773	-0.808933	-1.085197
C	-2.543095	-0.481570	1.157703
C	-3.857522	-0.377506	0.707488
C	-3.071551	-0.677078	-1.553587
C	-4.105720	-0.472747	-0.658805
C	1.119821	2.429233	-2.439470
C	-4.969191	-0.171196	1.686722
H	2.345557	-1.243845	-0.451295
H	4.784538	-1.599123	-0.284761
H	4.841208	-0.624217	1.166381
H	2.551434	0.095164	2.186725
H	3.246788	-3.264125	0.682697
H	1.735470	-2.753251	1.430421
H	3.274762	-2.403444	2.221301
H	5.504895	0.677724	-0.874002
H	3.921348	0.391083	-1.583146
H	4.077476	1.381126	-0.130635
H	2.072046	2.552860	-0.515025
H	0.383966	3.072483	-0.520643
H	-2.321441	-0.392531	2.213868
H	-3.280916	-0.759051	-2.611496
H	-5.118368	-0.391596	-1.031606
H	0.135250	2.260701	-2.875356
H	1.821138	1.713078	-2.868218
H	1.445063	3.428768	-2.729903
H	-4.753725	0.659106	2.360122
H	-5.108065	-1.058571	2.307263
H	-5.913324	0.034416	1.184816

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	1.923037
P2	N7	1.630808
P2	O4	1.603105
P2	O3	1.645967
O3	C13	1.362366
O4	C14	1.439335
O5	N8	1.209274
O6	N8	1.207991
N7	H25	1.011631
N7	C9	1.465445
N8	C15	1.447194
C9	H22	1.092210
C9	C10	1.525846
C9	C11	1.521073
C10	H24	1.095252
C10	H23	1.093212
C10	C12	1.518882
C11	H28	1.092393
C11	H27	1.089948
C11	H26	1.090727
C12	H29	1.090900
C12	H31	1.090225
C12	H30	1.092175
C13	C15	1.396103
C13	C16	1.382563
C14	H32	1.092318
C14	C20	1.506317
C14	H33	1.091602
C15	C18	1.385066
C16	C17	1.393284
C16	H34	1.082840
C17	C19	1.391916
C17	C21	1.495751
C18	C19	1.382712
C18	H35	1.081538
C19	H36	1.082138
C20	H38	1.090206
C20	H39	1.090506
C20	H37	1.089853
C21	H42	1.088840
C21	H40	1.090548
C21	H41	1.091692

Solvation input


CPCM Dielectric	-0.02432045Eh
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	-1658.12695581	Eh
Nuclear Repulsion	2223.75504685	Eh
Electronic Energy	-3881.88200266	Eh
One Electron Energy	-6698.22773012	Eh
Two Electron Energy	2816.34572746	Eh
Potential Energy	-3310.86071700	Eh
Kinetic Energy	1652.73376119	Eh
Virial Ratio	2.00326320
Dispersion correction	-0.023984803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.34203	-14.73399	-0.39197
y	1.62803	-1.68097	-0.05295
z	-1.58437	1.98468	0.40031
μ [Debye]			1.43039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.12695581	Eh
Final Single Point Energy	-1658.15094061
CPCM Dielectric	-0.02432045	Eh
Nuclear Repulsion	2223.75504685	Eh
Dispersion correction	-0.023984803	Eh

Report data

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