butachlor_CONF392_octanol

Title:	butachlor_CONF392_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368737
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_CONF392_octanol
Cl	-0.867839	2.879659	0.403753
O	2.122816	-1.176668	-0.213872
O	0.956208	1.041346	2.270122
N	0.097183	-0.506748	0.854150
C	-1.019019	-1.022476	0.123605
C	-1.889512	-1.896226	0.788662
C	-1.198908	-0.689433	-1.225922
C	-1.721688	-2.271810	2.238222
C	-0.243118	0.206166	-1.973816
C	1.295412	-1.336491	0.894080
C	-2.972136	-2.415865	0.087158
C	-2.296626	-1.235828	-1.887874
C	3.754012	0.025483	-1.469753
C	2.904814	0.007203	-0.215415
C	-3.177740	-2.085441	-1.240939
C	0.040390	0.644196	1.572311
C	4.683740	1.234460	-1.537024
C	-2.625050	-1.463712	3.165566
C	-0.901454	1.158674	-2.963540
C	-1.224686	1.477962	1.464005
C	3.964944	2.577044	-1.581104
H	-0.686532	-2.161573	2.561641
H	-1.962085	-3.331465	2.349225
H	0.475943	-0.422202	-2.507694
H	0.343629	0.793695	-1.271571
H	0.977660	-2.378853	0.891424
H	1.826390	-1.141534	1.829549
H	-3.656002	-3.089731	0.590004
H	-2.467230	-0.997938	-2.929803
H	3.102060	0.019487	-2.349583
H	4.351039	-0.889962	-1.513095
H	3.544824	0.036484	0.677375
H	2.264694	0.894746	-0.183555
H	-4.023484	-2.496161	-1.777709
H	5.370573	1.215764	-0.685305
H	5.308940	1.136024	-2.427781
H	-2.513328	-1.801208	4.196825
H	-3.675607	-1.573005	2.892934
H	-2.386649	-0.400034	3.143657
H	-1.368569	0.640470	-3.801037
H	-0.151909	1.830357	-3.383958
H	-1.662113	1.773347	-2.481418
H	-2.087600	0.965584	1.052193
H	-1.473517	1.869803	2.447780
H	4.668925	3.391976	-1.755478
H	3.443236	2.799515	-0.649161
H	3.225938	2.605041	-2.385214

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	1.793385
O2	C10	1.392012
O2	C14	1.418828
O3	C16	1.217945
N4	C16	1.357812
N4	C10	1.458019
N4	C5	1.430237
C5	C7	1.401607
C5	C6	1.401249
C6	C8	1.506802
C6	C11	1.390758
C7	C9	1.508303
C7	C12	1.393454
C8	H22	1.090092
C8	H23	1.092237
C8	C18	1.526123
C9	H24	1.094039
C9	H25	1.087479
C9	C19	1.523231
C10	H27	1.093183
C10	H26	1.089721
C11	C15	1.383942
C11	H28	1.083800
C12	H29	1.082272
C12	C15	1.384460
C13	H30	1.095070
C13	H31	1.093782
C13	C14	1.514871
C13	C17	1.526612
C14	H32	1.098883
C14	H33	1.094761
C15	H34	1.082634
C16	C20	1.518984
C17	H35	1.094310
C17	C21	1.523530
C17	H36	1.092709
C18	H37	1.090816
C18	H38	1.090845
C18	H39	1.090287
C19	H40	1.090015
C19	H42	1.090352
C19	H41	1.090746
C20	H44	1.087782
C20	H43	1.084777
C21	H45	1.090921
C21	H47	1.092477
C21	H46	1.090958

Solvation input


CPCM Dielectric	-0.02498871Eh
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	-1328.99977162	Eh
Nuclear Repulsion	1987.40042910	Eh
Electronic Energy	-3316.40020072	Eh
One Electron Energy	-5766.06950670	Eh
Two Electron Energy	2449.66930598	Eh
Potential Energy	-2653.24428922	Eh
Kinetic Energy	1324.24451759	Eh
Virial Ratio	2.00359092
Dispersion correction	-0.027864618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.39363	-12.57494	-1.18131
y	-5.05557	3.79316	-1.26242
z	-7.99327	7.76247	-0.23080
μ [Debye]			4.43358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99977162	Eh
Final Single Point Energy	-1329.02763624
CPCM Dielectric	-0.02498871	Eh
Nuclear Repulsion	1987.4004291	Eh
Dispersion correction	-0.027864618	Eh

Report data

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