butachlor_CONF495_octanol

Title:	butachlor_CONF495_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368723
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
butachlor_CONF495_octanol
Cl	-1.995878	3.100579	2.076407
O	2.043120	-0.303792	-0.582764
O	0.551611	1.792174	1.778818
N	-0.046291	-0.013181	0.546237
C	-1.086973	-0.772190	-0.075011
C	-1.705152	-1.794076	0.661626
C	-1.468489	-0.494855	-1.394106
C	-1.329998	-2.123715	2.083164
C	-0.843091	0.589733	-2.230846
C	1.294381	-0.579260	0.557569
C	-2.712358	-2.535160	0.052172
C	-2.484656	-1.259504	-1.962129
C	3.538348	1.072553	-1.841342
C	2.591211	1.001086	-0.660953
C	-3.101104	-2.273414	-1.250756
C	-0.304970	1.145707	1.212243
C	4.698058	0.080773	-1.805691
C	-0.619408	-3.469121	2.209701
C	-0.001915	0.031975	-3.376168
C	-1.768136	1.566091	1.212492
C	5.593441	0.218213	-0.583246
H	-2.241882	-2.149484	2.685163
H	-0.704092	-1.343706	2.516606
H	-0.233722	1.254309	-1.620107
H	-1.640894	1.209919	-2.647755
H	1.193176	-1.663036	0.600091
H	1.806312	-0.246843	1.464777
H	-3.205894	-3.320451	0.612900
H	-2.800159	-1.048397	-2.977342
H	3.930826	2.093665	-1.872973
H	2.971764	0.938414	-2.767606
H	3.114716	1.246036	0.271733
H	1.803073	1.752076	-0.789582
H	-3.893283	-2.852895	-1.707730
H	4.317466	-0.941724	-1.868478
H	5.298302	0.228817	-2.707123
H	0.310038	-3.489195	1.639327
H	-1.244569	-4.287969	1.851110
H	-0.373105	-3.675838	3.251958
H	0.806358	-0.597334	-3.006124
H	0.440299	0.842504	-3.957138
H	-0.604630	-0.568595	-4.059049
H	-2.142881	1.697505	0.198461
H	-2.385756	0.810440	1.698330
H	5.069733	-0.031778	0.340874
H	5.974327	1.236660	-0.480247
H	6.455248	-0.447236	-0.652753

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.775632
O2	C10	1.391708
O2	C14	1.417471
O3	C16	1.213531
N4	C10	1.455327
N4	C5	1.430057
N4	C16	1.361433
C5	C7	1.400886
C5	C6	1.403221
C6	C11	1.391080
C6	C8	1.506709
C7	C12	1.392815
C7	C9	1.505851
C8	H23	1.089974
C8	H22	1.092977
C8	C18	1.526783
C9	H24	1.089033
C9	H25	1.093130
C9	C19	1.526576
C10	H26	1.089321
C10	H27	1.093435
C11	C15	1.384650
C11	H28	1.083825
C12	H29	1.083866
C12	C15	1.383500
C13	C17	1.526377
C13	H30	1.094399
C13	H31	1.094064
C13	C14	1.515089
C14	H33	1.096218
C14	H32	1.097252
C15	H34	1.082668
C16	C20	1.522359
C17	H36	1.093064
C17	C21	1.521503
C17	H35	1.092837
C18	H38	1.090837
C18	H39	1.090732
C18	H37	1.090688
C19	H40	1.089159
C19	H41	1.090888
C19	H42	1.090998
C20	H43	1.089019
C20	H44	1.090184
C21	H46	1.092208
C21	H45	1.091221
C21	H47	1.091038

Solvation input


CPCM Dielectric	-0.02644496Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1329.00261201	Eh
Nuclear Repulsion	1949.01071689	Eh
Electronic Energy	-3278.01332890	Eh
One Electron Energy	-5689.03963512	Eh
Two Electron Energy	2411.02630622	Eh
Potential Energy	-2653.24598721	Eh
Kinetic Energy	1324.24337520	Eh
Virial Ratio	2.00359393
Dispersion correction	-0.026634259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.68912	-24.53536	-0.84625
y	-17.02683	15.35283	-1.67400
z	-15.87950	14.88130	-0.99820
μ [Debye]			5.40084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00261201	Eh
Final Single Point Energy	-1329.02924627
CPCM Dielectric	-0.02644496	Eh
Nuclear Repulsion	1949.01071689	Eh
Dispersion correction	-0.026634259	Eh

Report data

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