pretilachlor_CONF1521_octanol

Title:	pretilachlor_CONF1521_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366404
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
pretilachlor_CONF1521_octanol
Cl	-1.511699	-2.849586	2.783824
O	2.488797	0.716168	-0.884299
O	0.326666	-2.683277	0.570351
N	-0.178872	-0.639048	-0.239687
C	-1.028394	0.509821	-0.222583
C	-2.177578	0.506066	-1.027611
C	-0.697793	1.618125	0.570181
C	0.727907	-0.825529	-1.372145
C	-2.586629	-0.674865	-1.869846
C	0.490282	1.642060	1.499060
C	2.200760	-0.649175	-1.062695
C	-2.978841	1.642690	-1.047971
C	-1.522350	2.739450	0.506660
C	-0.340282	-1.667581	0.626245
C	-2.649732	2.757270	-0.295785
C	-2.359187	-0.449692	-3.362275
C	0.125205	1.986754	2.940071
C	3.724629	0.968596	-0.250826
C	-1.435204	-1.472644	1.664907
C	4.944199	0.587073	-1.075477
C	4.994298	1.269639	-2.433263
H	0.580836	-1.823674	-1.789284
H	0.439035	-0.116946	-2.148188
H	-3.650006	-0.863847	-1.702369
H	-2.068211	-1.581812	-1.558047
H	1.005176	0.683392	1.484651
H	1.210598	2.378140	1.132463
H	2.481568	-1.232315	-0.177202
H	2.763435	-1.067052	-1.908127
H	-3.874921	1.649571	-1.657878
H	-1.278357	3.614171	1.097293
H	-3.278355	3.638181	-0.326807
H	-1.306738	-0.278765	-3.589922
H	-2.920489	0.412152	-3.725936
H	-2.684156	-1.319818	-3.934283
H	-0.600240	1.283808	3.352805
H	-0.296637	2.987801	3.032717
H	1.013452	1.950406	3.572176
H	3.743650	2.042967	-0.048933
H	3.764658	0.456604	0.721042
H	-2.407486	-1.377266	1.180700
H	-1.270525	-0.573364	2.255318
H	5.825187	0.862599	-0.488750
H	4.998330	-0.498423	-1.198239
H	4.981224	2.356841	-2.331358
H	4.149604	0.989174	-3.063998
H	5.903743	1.003382	-2.973321

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	C19	1.775893
O2	C18	1.411485
O2	C11	1.406752
O3	C14	1.216381
N4	C8	1.462698
N4	C14	1.354168
N4	C5	1.428944
C5	C7	1.402180
C5	C6	1.403107
C6	C12	1.390809
C6	C9	1.507077
C7	C13	1.393305
C7	C10	1.508281
C8	H23	1.089853
C8	H22	1.091755
C8	C11	1.515307
C9	H25	1.090197
C9	C16	1.526361
C9	H24	1.092947
C10	C17	1.525978
C10	H27	1.093189
C10	H26	1.088287
C11	H28	1.096815
C11	H29	1.098171
C12	C15	1.384336
C12	H30	1.083971
C13	H31	1.083290
C13	C15	1.383917
C14	C19	1.521734
C15	H32	1.082651
C16	H34	1.090910
C16	H33	1.090270
C16	H35	1.090833
C17	H38	1.090807
C17	H37	1.090243
C17	H36	1.091216
C18	H39	1.093341
C18	C20	1.520842
C18	H40	1.099211
C19	H42	1.088305
C19	H41	1.090360
C20	H44	1.093756
C20	C21	1.520523
C20	H43	1.093756
C21	H47	1.090709
C21	H45	1.092046
C21	H46	1.090869

Solvation input


CPCM Dielectric	-0.02834660Eh
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	-1328.99797662	Eh
Nuclear Repulsion	1946.50668499	Eh
Electronic Energy	-3275.50466161	Eh
One Electron Energy	-5684.33389700	Eh
Two Electron Energy	2408.82923539	Eh
Potential Energy	-2653.23190689	Eh
Kinetic Energy	1324.23393027	Eh
Virial Ratio	2.00359759
Dispersion correction	-0.026309849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.26794	-18.45973	-0.19179
y	18.38854	-16.45168	1.93686
z	-17.67865	16.77249	-0.90616
μ [Debye]			5.45708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99797662	Eh
Final Single Point Energy	-1329.02428647
CPCM Dielectric	-0.0283466	Eh
Nuclear Repulsion	1946.50668499	Eh
Dispersion correction	-0.026309849	Eh

Report data

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