butachlor_CONF221_octanol

Title:	butachlor_CONF221_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368750
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_CONF221_octanol
Cl	-2.434265	2.235551	1.426069
O	1.960386	-0.174632	-1.388941
O	0.886792	2.416017	0.728142
N	-0.018352	0.623955	-0.322237
C	-0.997501	-0.416410	-0.368396
C	-0.755729	-1.636161	0.279090
C	-2.163575	-0.202344	-1.116157
C	0.486546	-1.905848	1.090966
C	-2.446326	1.074471	-1.865755
C	0.890654	0.715425	-1.457448
C	-1.713770	-2.640251	0.164355
C	-3.098772	-1.230304	-1.189917
C	4.113215	-0.822269	-0.590173
C	3.026188	0.231717	-0.545830
C	-2.877141	-2.441104	-0.558396
C	0.066921	1.515407	0.697586
C	5.356008	-0.414281	0.196878
C	0.198587	-2.403607	2.503674
C	-2.448274	0.877751	-3.379855
C	-0.922973	1.367763	1.839029
C	5.105834	-0.155532	1.676952
H	1.103502	-1.012559	1.161454
H	1.094188	-2.648643	0.566070
H	-1.731432	1.853661	-1.604208
H	-3.424717	1.449527	-1.556519
H	1.226039	1.750929	-1.557060
H	0.330635	0.450952	-2.353360
H	-1.545477	-3.595735	0.645887
H	-4.012349	-1.076374	-1.752247
H	4.393324	-1.007076	-1.631155
H	3.722219	-1.765922	-0.195677
H	2.678700	0.363915	0.483474
H	3.421781	1.200967	-0.880240
H	-3.611602	-3.233365	-0.630584
H	6.103630	-1.204457	0.093821
H	5.797659	0.477754	-0.257663
H	1.132761	-2.553294	3.046641
H	-0.334028	-3.354743	2.510369
H	-0.398914	-1.684466	3.066553
H	-3.201928	0.154078	-3.692995
H	-1.481931	0.524685	-3.742677
H	-2.667579	1.818783	-3.886282
H	-1.185653	0.340307	2.074063
H	-0.504000	1.839519	2.724442
H	6.042942	0.027965	2.204692
H	4.622729	-1.010498	2.155512
H	4.470658	0.715845	1.842980

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	1.790976
O2	C14	1.418411
O2	C10	1.393277
O3	C16	1.218286
N4	C16	1.357202
N4	C5	1.429413
N4	C10	1.457176
C5	C6	1.401957
C5	C7	1.401677
C6	C11	1.392553
C6	C8	1.508350
C7	C12	1.391667
C7	C9	1.507349
C8	H23	1.093841
C8	H22	1.087919
C8	C18	1.525263
C9	H25	1.092494
C9	H24	1.089320
C9	C19	1.526827
C10	H26	1.093012
C10	H27	1.089140
C11	H28	1.083118
C11	C15	1.384002
C12	C15	1.383465
C12	H29	1.083758
C13	H30	1.093736
C13	H31	1.094982
C13	C17	1.526577
C13	C14	1.514754
C14	H33	1.098986
C14	H32	1.094391
C15	H34	1.082738
C16	C20	1.518085
C17	H35	1.092674
C17	H36	1.094253
C17	C21	1.523206
C18	H37	1.090826
C18	H39	1.091331
C18	H38	1.090130
C19	H40	1.090758
C19	H42	1.090919
C19	H41	1.090924
C20	H44	1.087220
C20	H43	1.086236
C21	H47	1.091014
C21	H45	1.091033
C21	H46	1.092418

Solvation input


CPCM Dielectric	-0.02517224Eh
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	-1328.99972584	Eh
Nuclear Repulsion	1973.02123547	Eh
Electronic Energy	-3302.02096130	Eh
One Electron Energy	-5737.22059346	Eh
Two Electron Energy	2435.19963216	Eh
Potential Energy	-2653.24608217	Eh
Kinetic Energy	1324.24635634	Eh
Virial Ratio	2.00358949
Dispersion correction	-0.027070523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.76059	-23.94396	-0.18337
y	-14.24092	12.80029	-1.44063
z	-3.22479	3.23180	0.00701
μ [Debye]			3.69138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99972584	Eh
Final Single Point Energy	-1329.02679636
CPCM Dielectric	-0.02517224	Eh
Nuclear Repulsion	1973.02123547	Eh
Dispersion correction	-0.027070523	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License