butachlor_CONF405_octanol

Title:	butachlor_CONF405_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368734
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_CONF405_octanol
Cl	-2.816590	2.229367	1.150295
O	2.229889	0.341641	-0.944498
O	0.466648	2.608930	1.022936
N	-0.002486	0.738325	-0.167254
C	-0.845207	-0.395524	-0.388827
C	-0.588166	-1.588217	0.304136
C	-1.882653	-0.284689	-1.322265
C	0.549861	-1.675939	1.291107
C	-2.117740	0.986428	-2.100846
C	1.028266	1.008711	-1.162621
C	-1.415825	-2.676588	0.053303
C	-2.681532	-1.404678	-1.544578
C	4.437393	0.240791	-0.021755
C	3.081677	0.912972	0.035931
C	-2.452606	-2.585132	-0.862578
C	-0.215735	1.615984	0.846877
C	4.430881	-1.237536	0.349173
C	0.695660	-3.003803	2.015491
C	-3.575238	1.281951	-2.426446
C	-1.387988	1.345420	1.773743
C	5.828933	-1.836912	0.363499
H	0.451519	-0.884577	2.040254
H	1.481340	-1.458829	0.765698
H	-1.549679	0.932300	-3.035817
H	-1.705411	1.837892	-1.560486
H	1.173000	2.090761	-1.228945
H	0.656382	0.654767	-2.123321
H	-1.256309	-3.612041	0.572095
H	-3.493636	-1.355937	-2.258199
H	5.091008	0.782188	0.669282
H	4.869926	0.376333	-1.018532
H	2.656478	0.798309	1.040579
H	3.193899	1.988446	-0.149594
H	-3.085527	-3.444327	-1.045347
H	3.972928	-1.359434	1.336232
H	3.805414	-1.798230	-0.350087
H	-0.185714	-3.249492	2.609694
H	1.544828	-2.956549	2.697965
H	0.879912	-3.831038	1.328787
H	-4.008095	0.558537	-3.117361
H	-3.656886	2.261227	-2.899454
H	-4.191156	1.297722	-1.526680
H	-1.666341	0.300729	1.871908
H	-1.155191	1.747897	2.756560
H	5.808309	-2.890973	0.644705
H	6.476471	-1.321158	1.075714
H	6.302330	-1.769723	-0.618178

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	1.791913
O2	C10	1.391567
O2	C14	1.418874
O3	C16	1.217615
N4	C16	1.358021
N4	C5	1.429995
N4	C10	1.458189
C5	C6	1.403134
C5	C7	1.399959
C6	C11	1.390140
C6	C8	1.508944
C7	C12	1.393559
C7	C9	1.509037
C8	H22	1.094142
C8	C18	1.519609
C8	H23	1.091258
C9	H25	1.089493
C9	H24	1.095351
C9	C19	1.522383
C10	H26	1.093700
C10	H27	1.089274
C11	H28	1.081510
C11	C15	1.386404
C12	C15	1.382390
C12	H29	1.082194
C13	C17	1.524166
C13	C14	1.514305
C13	H30	1.094466
C13	H31	1.094998
C14	H33	1.097113
C14	H32	1.096932
C15	H34	1.082686
C16	C20	1.518704
C17	H36	1.092955
C17	C21	1.521186
C17	H35	1.094927
C18	H39	1.090793
C18	H38	1.090454
C18	H37	1.090991
C19	H40	1.089980
C19	H42	1.090496
C19	H41	1.090589
C20	H44	1.087249
C20	H43	1.085586
C21	H46	1.092043
C21	H45	1.091122
C21	H47	1.091929

Solvation input


CPCM Dielectric	-0.02366431Eh
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	-1329.00070645	Eh
Nuclear Repulsion	1963.56630662	Eh
Electronic Energy	-3292.56701307	Eh
One Electron Energy	-5718.35692881	Eh
Two Electron Energy	2425.78991574	Eh
Potential Energy	-2653.24511037	Eh
Kinetic Energy	1324.24440392	Eh
Virial Ratio	2.00359171
Dispersion correction	-0.026709775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.80386	-24.87453	-0.07067
y	-17.14285	15.67586	-1.46699
z	-3.31027	3.22135	-0.08892
μ [Debye]			3.73995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00070645	Eh
Final Single Point Energy	-1329.02741623
CPCM Dielectric	-0.02366431	Eh
Nuclear Repulsion	1963.56630662	Eh
Dispersion correction	-0.026709775	Eh

Report data

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