butachlor_CONF8_octanol

Title:	butachlor_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368705
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_CONF8_octanol
Cl	-2.704945	2.317138	1.233081
O	1.957380	-0.107443	-1.051444
O	0.674287	2.483758	0.862494
N	-0.139710	0.640601	-0.174555
C	-1.123446	-0.394221	-0.244210
C	-0.971174	-1.559303	0.518515
C	-2.224051	-0.218309	-1.094680
C	0.206469	-1.814763	1.421976
C	-2.407313	0.992533	-1.972367
C	0.846064	0.709086	-1.244029
C	-1.961333	-2.535097	0.437859
C	-3.186214	-1.222041	-1.146728
C	4.175656	-0.479535	-0.246638
C	2.932064	0.378645	-0.143882
C	-3.062821	-2.369756	-0.382990
C	-0.142927	1.582398	0.804251
C	5.267020	0.003848	0.700409
C	1.114066	-2.922789	0.893102
C	-2.277664	0.660069	-3.457175
C	-1.236735	1.499349	1.853642
C	6.520509	-0.854710	0.637803
H	-0.165723	-2.101022	2.409067
H	0.792196	-0.909029	1.574004
H	-1.700405	1.779723	-1.712569
H	-3.400134	1.409695	-1.789558
H	1.133953	1.753748	-1.388891
H	0.368755	0.356623	-2.156919
H	-1.866562	-3.434002	1.035929
H	-4.050065	-1.093639	-1.788528
H	4.547813	-0.463938	-1.275764
H	3.924906	-1.519759	-0.015443
H	2.556176	0.356721	0.886028
H	3.176749	1.422806	-0.378140
H	-3.828115	-3.134523	-0.424965
H	5.523453	1.040561	0.462387
H	4.883912	0.013764	1.725354
H	0.584985	-3.874412	0.826125
H	1.968118	-3.068682	1.555926
H	1.494781	-2.685764	-0.099987
H	-3.033393	-0.058995	-3.775816
H	-1.300776	0.235801	-3.693836
H	-2.404124	1.558498	-4.062928
H	-1.512953	0.487725	2.137078
H	-0.909297	2.040311	2.737893
H	6.947048	-0.865073	-0.367164
H	6.308637	-1.889235	0.915049
H	7.290496	-0.484933	1.316496

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	1.791512
O2	C14	1.417730
O2	C10	1.392419
O3	C16	1.218064
N4	C16	1.358327
N4	C5	1.429491
N4	C10	1.456096
C5	C6	1.400840
C5	C7	1.401990
C6	C8	1.506102
C6	C11	1.392514
C7	C12	1.391382
C7	C9	1.506671
C8	H23	1.089285
C8	C18	1.526814
C8	H22	1.093078
C9	H25	1.092308
C9	H24	1.089441
C9	C19	1.527087
C10	H26	1.093245
C10	H27	1.088771
C11	C15	1.383621
C11	H28	1.083836
C12	C15	1.384114
C12	H29	1.083805
C13	H30	1.094461
C13	H31	1.094711
C13	C14	1.514448
C13	C17	1.523690
C14	H32	1.096580
C14	H33	1.097734
C15	H34	1.082731
C16	C20	1.518069
C17	H36	1.094250
C17	H35	1.094160
C17	C21	1.520617
C18	H37	1.090871
C18	H38	1.090883
C18	H39	1.089656
C19	H41	1.091019
C19	H42	1.090919
C19	H40	1.090739
C20	H44	1.087086
C20	H43	1.086285
C21	H45	1.091788
C21	H47	1.090981
C21	H46	1.091786

Solvation input


CPCM Dielectric	-0.02410140Eh
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	-1329.00150300	Eh
Nuclear Repulsion	1958.21597394	Eh
Electronic Energy	-3287.21747695	Eh
One Electron Energy	-5707.71283760	Eh
Two Electron Energy	2420.49536065	Eh
Potential Energy	-2653.25360896	Eh
Kinetic Energy	1324.25210596	Eh
Virial Ratio	2.00358647
Dispersion correction	-0.026809333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.20269	-29.48582	-0.28312
y	-16.36995	15.00466	-1.36529
z	-6.73986	6.82703	0.08718
μ [Debye]			3.55104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.001503	Eh
Final Single Point Energy	-1329.02831233
CPCM Dielectric	-0.0241014	Eh
Nuclear Repulsion	1958.21597394	Eh
Dispersion correction	-0.026809333	Eh

Report data

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