butachlor_CONF831_octanol

Title:	butachlor_CONF831_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368704
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_CONF831_octanol
Cl	-2.722348	1.416300	2.113340
O	2.168589	-0.019548	-0.047772
O	0.646883	2.275750	1.661700
N	0.042666	0.275612	0.795565
C	-0.866886	-0.512007	0.025320
C	-1.554297	-1.554004	0.668615
C	-1.017174	-0.266365	-1.344940
C	-1.359431	-1.842684	2.136387
C	-0.288721	0.824160	-2.089678
C	1.344609	-0.282714	1.051599
C	-2.404963	-2.345751	-0.094591
C	-1.895192	-1.075392	-2.063703
C	4.237712	-0.333258	-1.193287
C	3.494185	-0.480827	0.117539
C	-2.579119	-2.106733	-1.448623
C	-0.196971	1.567460	1.145269
C	4.318620	1.096241	-1.716335
C	-2.610233	-2.313215	2.867353
C	0.644056	0.280312	-3.168938
C	-1.594812	2.109250	0.907687
C	5.016788	1.177512	-3.065161
H	-0.974854	-0.955959	2.639626
H	-0.578657	-2.603643	2.242130
H	0.286603	1.456964	-1.416412
H	-1.028485	1.479227	-2.558333
H	1.236881	-1.362689	1.203555
H	1.750616	0.142939	1.974586
H	-2.946546	-3.159658	0.369639
H	-2.040165	-0.890745	-3.121562
H	3.771616	-0.979621	-1.944491
H	5.248386	-0.724619	-1.042600
H	3.498410	-1.534981	0.427021
H	3.998545	0.087302	0.911827
H	-3.253014	-2.728649	-2.024121
H	3.316400	1.521416	-1.808378
H	4.847600	1.719050	-0.988256
H	-3.431653	-1.605782	2.748595
H	-2.404030	-2.405097	3.934283
H	-2.956296	-3.288877	2.525930
H	1.395150	-0.386740	-2.746018
H	1.164649	1.098085	-3.669140
H	0.099243	-0.275376	-3.933042
H	-1.578785	3.186205	1.051484
H	-1.989900	1.890748	-0.081023
H	4.481689	0.599444	-3.821657
H	6.035849	0.788298	-3.015356
H	5.076021	2.206749	-3.422285

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	1.790284
O2	C14	1.413262
O2	C10	1.398862
O3	C16	1.216744
N4	C10	1.439561
N4	C5	1.428603
N4	C16	1.359629
C5	C7	1.400192
C5	C6	1.404322
C6	C8	1.508530
C6	C11	1.390316
C7	C12	1.393578
C7	C9	1.508152
C8	C18	1.523226
C8	H23	1.095376
C8	H22	1.089693
C9	H25	1.093618
C9	H24	1.088451
C9	C19	1.526645
C10	H27	1.094499
C10	H26	1.095921
C11	C15	1.385952
C11	H28	1.082251
C12	H29	1.083595
C12	C15	1.381935
C13	H30	1.095143
C13	H31	1.094227
C13	C14	1.514224
C13	C17	1.524334
C14	H33	1.099110
C14	H32	1.098653
C15	H34	1.082641
C16	C20	1.517874
C17	H35	1.092561
C17	H36	1.094445
C17	C21	1.520978
C18	H38	1.090551
C18	H37	1.090548
C18	H39	1.090067
C19	H41	1.090858
C19	H42	1.090626
C19	H40	1.089937
C20	H43	1.086631
C20	H44	1.086915
C21	H46	1.091995
C21	H45	1.092145
C21	H47	1.091043

Solvation input


CPCM Dielectric	-0.02482377Eh
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	-1329.00009209	Eh
Nuclear Repulsion	1969.20496607	Eh
Electronic Energy	-3298.20505816	Eh
One Electron Energy	-5730.19430143	Eh
Two Electron Energy	2431.98924327	Eh
Potential Energy	-2653.25552954	Eh
Kinetic Energy	1324.25543745	Eh
Virial Ratio	2.00358288
Dispersion correction	-0.026600350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.95529	-24.97168	-0.01638
y	-8.96294	7.51406	-1.44888
z	-18.07147	17.12612	-0.94535
μ [Debye]			4.39754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00009209	Eh
Final Single Point Energy	-1329.02669244
CPCM Dielectric	-0.02482377	Eh
Nuclear Repulsion	1969.20496607	Eh
Dispersion correction	-0.026600350	Eh

Report data

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