butachlor_CONF199_octanol

Title:	butachlor_CONF199_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368752
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_CONF199_octanol
Cl	-0.684119	1.712952	2.584561
O	2.088287	-0.109960	-1.068274
O	0.388497	2.755494	-0.276380
N	-0.171449	0.598091	-0.690959
C	-1.150114	-0.441499	-0.599905
C	-1.032809	-1.447334	0.363358
C	-2.209873	-0.429889	-1.519895
C	0.130024	-1.563798	1.311160
C	-2.359297	0.628861	-2.581798
C	0.928739	0.412768	-1.632511
C	-2.034262	-2.415615	0.427112
C	-3.178637	-1.422740	-1.428267
C	4.303890	0.216011	-0.207830
C	2.925169	0.817604	-0.391916
C	-3.100291	-2.404407	-0.453461
C	-0.330351	1.795099	-0.067954
C	4.376270	-1.012710	0.696044
C	1.001529	-2.773855	0.983978
C	-3.320956	1.744398	-2.180310
C	-1.436825	1.910468	0.967111
C	3.948763	-0.747526	2.132995
H	-0.252051	-1.664402	2.329780
H	0.736830	-0.660530	1.302671
H	-2.738452	0.152079	-3.488275
H	-1.395913	1.062748	-2.851176
H	1.127154	1.362746	-2.138045
H	0.594409	-0.309038	-2.377126
H	-1.969153	-3.191788	1.180766
H	-4.004014	-1.423333	-2.130819
H	4.940008	1.003360	0.208238
H	4.720917	-0.023243	-1.190930
H	2.496524	1.094869	0.577705
H	3.011809	1.737912	-0.981346
H	-3.867218	-3.165901	-0.387671
H	3.779670	-1.825495	0.275113
H	5.408332	-1.373242	0.695156
H	1.830684	-2.854541	1.687658
H	1.417488	-2.703951	-0.020832
H	0.433198	-3.702869	1.041951
H	-3.440377	2.456848	-2.997242
H	-2.966498	2.301924	-1.313052
H	-4.307492	1.347980	-1.937172
H	-1.860526	2.911762	0.924126
H	-2.233359	1.178261	0.882827
H	2.898065	-0.463955	2.209445
H	4.537462	0.058245	2.577953
H	4.089027	-1.633593	2.754311

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	1.794916
O2	C14	1.420636
O2	C10	1.391459
O3	C16	1.217597
N4	C16	1.358754
N4	C5	1.430672
N4	C10	1.459890
C5	C7	1.403426
C5	C6	1.397619
C6	C8	1.504684
C6	C11	1.394468
C7	C12	1.390199
C7	C9	1.506956
C8	H23	1.088200
C8	C18	1.526698
C8	H22	1.092561
C9	C19	1.526566
C9	H25	1.090381
C9	H24	1.092145
C10	H27	1.089602
C10	H26	1.094254
C11	C15	1.382734
C11	H28	1.083826
C12	C15	1.385660
C12	H29	1.083894
C13	C14	1.515478
C13	H30	1.094384
C13	H31	1.094367
C13	C17	1.527083
C14	H32	1.095800
C14	H33	1.096312
C15	H34	1.082764
C16	C20	1.519524
C17	H35	1.092581
C17	H36	1.093223
C17	C21	1.522469
C18	H39	1.090609
C18	H38	1.089748
C18	H37	1.090492
C19	H41	1.090235
C19	H40	1.090516
C19	H42	1.090650
C20	H43	1.088099
C20	H44	1.085218
C21	H45	1.090974
C21	H47	1.091248
C21	H46	1.092621

Solvation input


CPCM Dielectric	-0.02397565Eh
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	-1328.99935964	Eh
Nuclear Repulsion	2000.32928367	Eh
Electronic Energy	-3329.32864331	Eh
One Electron Energy	-5792.08241135	Eh
Two Electron Energy	2462.75376804	Eh
Potential Energy	-2653.23770219	Eh
Kinetic Energy	1324.23834255	Eh
Virial Ratio	2.00359529
Dispersion correction	-0.029149066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.46590	-14.70817	-1.24227
y	-11.35345	10.34752	-1.00593
z	-6.98239	6.14662	-0.83576
μ [Debye]			4.58485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99935964	Eh
Final Single Point Energy	-1329.02850871
CPCM Dielectric	-0.02397565	Eh
Nuclear Repulsion	2000.32928367	Eh
Dispersion correction	-0.029149066	Eh

Report data

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