butachlor_CONF460_octanol

Title:	butachlor_CONF460_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368727
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_CONF460_octanol
Cl	-1.838655	2.699915	2.601265
O	2.038617	0.089786	-0.914486
O	0.224352	2.536507	0.605065
N	-0.251158	0.529154	-0.331971
C	-1.171458	-0.559265	-0.444601
C	-0.972713	-1.726199	0.301776
C	-2.269208	-0.424103	-1.307336
C	0.206408	-1.932984	1.213291
C	-2.503647	0.800332	-2.152725
C	0.821182	0.635654	-1.312568
C	-1.907818	-2.752097	0.184301
C	-3.177138	-1.473978	-1.395138
C	4.272827	0.400684	-0.094774
C	2.845493	0.904923	-0.077476
C	-3.002754	-2.629562	-0.652419
C	-0.473683	1.546241	0.545696
C	4.465786	-1.004083	0.463727
C	1.184009	-2.964396	0.654149
C	-2.173146	0.561518	-3.624333
C	-1.679498	1.352276	1.454710
C	5.934295	-1.395249	0.538272
H	-0.156789	-2.277629	2.184716
H	0.729360	-0.994996	1.397611
H	-1.929201	1.652499	-1.789512
H	-3.554928	1.085883	-2.069496
H	0.933713	1.685800	-1.598797
H	0.506965	0.072805	-2.190331
H	-1.776033	-3.656019	0.767567
H	-4.037543	-1.375950	-2.046912
H	4.861513	1.106748	0.499468
H	4.668740	0.456450	-1.113934
H	2.465502	0.902432	0.951242
H	2.822564	1.942013	-0.431411
H	-3.725417	-3.432831	-0.721502
H	4.021199	-1.060418	1.462618
H	3.930875	-1.729928	-0.153016
H	2.035380	-3.092601	1.323356
H	1.564848	-2.662346	-0.321260
H	0.709506	-3.939589	0.536715
H	-2.782733	-0.240045	-4.043880
H	-1.126677	0.287933	-3.763221
H	-2.361041	1.461620	-4.211004
H	-2.600228	1.295464	0.874664
H	-1.590937	0.431002	2.029185
H	6.398522	-1.385308	-0.450023
H	6.062132	-2.397567	0.949629
H	6.497478	-0.706403	1.171518

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	1.776528
O2	C10	1.392332
O2	C14	1.419888
O3	C16	1.213015
N4	C16	1.361720
N4	C5	1.429788
N4	C10	1.456992
C5	C6	1.399397
C5	C7	1.402724
C6	C8	1.504641
C6	C11	1.393086
C7	C12	1.390785
C7	C9	1.506282
C8	H23	1.089621
C8	C18	1.527139
C8	H22	1.092867
C9	H25	1.092547
C9	H24	1.090000
C9	C19	1.527054
C10	H26	1.094256
C10	H27	1.089036
C11	C15	1.383474
C11	H28	1.083809
C12	C15	1.384708
C12	H29	1.083843
C13	C14	1.513882
C13	H30	1.094624
C13	H31	1.094780
C13	C17	1.523984
C14	H33	1.096062
C14	H32	1.096659
C15	H34	1.082707
C16	C20	1.522471
C17	C21	1.521541
C17	H36	1.092407
C17	H35	1.094813
C18	H37	1.090462
C18	H38	1.089814
C18	H39	1.090846
C19	H41	1.090521
C19	H42	1.090720
C19	H40	1.090926
C20	H44	1.089316
C20	H43	1.089690
C21	H47	1.092101
C21	H46	1.090962
C21	H45	1.091940

Solvation input


CPCM Dielectric	-0.02604511Eh
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	-1329.00228053	Eh
Nuclear Repulsion	1942.73683851	Eh
Electronic Energy	-3271.73911904	Eh
One Electron Energy	-5676.55652916	Eh
Two Electron Energy	2404.81741011	Eh
Potential Energy	-2653.25252002	Eh
Kinetic Energy	1324.25023949	Eh
Virial Ratio	2.00358848
Dispersion correction	-0.026489032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.03869	-24.86370	-0.82501
y	-19.15863	17.43742	-1.72121
z	-13.82962	12.89528	-0.93435
μ [Debye]			5.40166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00228053	Eh
Final Single Point Energy	-1329.02876956
CPCM Dielectric	-0.02604511	Eh
Nuclear Repulsion	1942.73683851	Eh
Dispersion correction	-0.026489032	Eh

Report data

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