butachlor_CONF611_octanol

Title:	butachlor_CONF611_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368715
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_CONF611_octanol
Cl	-1.374650	2.853631	2.484192
O	1.952938	-0.320504	-0.603727
O	0.613845	2.198067	0.502056
N	-0.274765	0.317255	-0.375554
C	-1.337847	-0.635548	-0.410011
C	-1.292853	-1.763261	0.418479
C	-2.408616	-0.412343	-1.286113
C	-0.155853	-2.051910	1.361920
C	-2.473878	0.780075	-2.203508
C	0.837773	0.178961	-1.285992
C	-2.349483	-2.668274	0.354531
C	-3.441564	-1.343369	-1.318872
C	4.315193	-0.517065	-0.315527
C	3.194810	0.161989	-1.077622
C	-3.415007	-2.463524	-0.504403
C	-0.275328	1.371776	0.481542
C	4.227875	-0.409186	1.205180
C	0.734242	-3.187790	0.862039
C	-2.016403	0.451156	-3.622619
C	-1.477158	1.443134	1.410377
C	4.161979	1.017144	1.731951
H	-0.571547	-2.328441	2.334162
H	0.451621	-1.164002	1.532470
H	-1.882012	1.609753	-1.815111
H	-3.506738	1.133887	-2.240240
H	1.057059	1.148328	-1.746298
H	0.531988	-0.509136	-2.078738
H	-2.336130	-3.541656	0.996294
H	-4.280489	-1.180427	-1.985357
H	5.252112	-0.069960	-0.661814
H	4.356813	-1.572424	-0.600817
H	3.244302	1.252819	-0.958006
H	3.312844	-0.043859	-2.150206
H	-4.230921	-3.174560	-0.533996
H	3.365542	-0.973563	1.570018
H	5.104751	-0.907042	1.627790
H	0.172658	-4.117567	0.759470
H	1.551623	-3.372162	1.560628
H	1.172412	-2.956418	-0.109034
H	-0.977184	0.121580	-3.647578
H	-2.100711	1.327547	-4.266665
H	-2.624888	-0.341665	-4.060601
H	-2.403376	1.518595	0.840750
H	-1.542044	0.551531	2.033453
H	5.002639	1.616290	1.374598
H	4.193031	1.030430	2.822770
H	3.244171	1.524865	1.432515

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	1.775694
O2	C14	1.414080
O2	C10	1.399480
O3	C16	1.214004
N4	C16	1.358907
N4	C5	1.427993
N4	C10	1.444217
C5	C6	1.400056
C5	C7	1.401400
C6	C8	1.505380
C6	C11	1.392697
C7	C12	1.390994
C7	C9	1.505900
C8	C18	1.527211
C8	H23	1.089262
C8	H22	1.092943
C9	H25	1.092397
C9	H24	1.090653
C9	C19	1.526875
C10	H26	1.095281
C10	H27	1.093356
C11	C15	1.383847
C11	H28	1.083898
C12	C15	1.385212
C12	H29	1.083765
C13	H31	1.094032
C13	C17	1.527027
C13	H30	1.094365
C13	C14	1.515639
C14	H32	1.098484
C14	H33	1.098518
C15	H34	1.082665
C16	C20	1.520599
C17	H35	1.093273
C17	H36	1.093330
C17	C21	1.521922
C18	H38	1.090931
C18	H39	1.090187
C18	H37	1.091046
C19	H40	1.090513
C19	H41	1.090855
C19	H42	1.091168
C20	H43	1.089977
C20	H44	1.089674
C21	H45	1.092422
C21	H46	1.091342
C21	H47	1.090786

Solvation input


CPCM Dielectric	-0.02751855Eh
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	-1329.00169530	Eh
Nuclear Repulsion	1961.44005761	Eh
Electronic Energy	-3290.44175291	Eh
One Electron Energy	-5714.48892021	Eh
Two Electron Energy	2424.04716730	Eh
Potential Energy	-2653.24970317	Eh
Kinetic Energy	1324.24800787	Eh
Virial Ratio	2.00358973
Dispersion correction	-0.026661592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.98943	-19.98649	-0.99707
y	-16.49509	14.64990	-1.84519
z	-12.49673	11.00013	-1.49660
μ [Debye]			6.54911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.0016953	Eh
Final Single Point Energy	-1329.02835689
CPCM Dielectric	-0.02751855	Eh
Nuclear Repulsion	1961.44005761	Eh
Dispersion correction	-0.026661592	Eh

Report data

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