pretilachlor_CONF235_octanol

Title:	pretilachlor_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366373
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_CONF235_octanol
Cl	-2.686322	-2.131282	1.583613
O	2.463443	0.627381	-0.887474
O	0.645797	-2.769362	1.054158
N	-0.004546	-0.860465	0.040658
C	-0.830532	0.303724	0.002020
C	-1.951769	0.300223	-0.839243
C	-0.500149	1.429158	0.772044
C	0.870590	-1.136201	-1.097317
C	-2.346251	-0.881820	-1.686435
C	0.689107	1.479652	1.700219
C	2.325943	-0.772451	-0.888150
C	-2.736937	1.446729	-0.903900
C	-1.314586	2.554542	0.672250
C	-0.064315	-1.776292	1.032684
C	-2.421949	2.568500	-0.157806
C	-2.183834	-0.617551	-3.181525
C	0.341647	1.904790	3.124265
C	3.702678	1.087415	-0.392747
C	-1.080805	-1.558257	2.138120
C	4.892505	0.776140	-1.287996
C	4.753374	1.329827	-2.697807
H	0.811036	-2.196177	-1.346407
H	0.488534	-0.589352	-1.958259
H	-3.393676	-1.117168	-1.483227
H	-1.783346	-1.772070	-1.409063
H	1.197527	0.517533	1.733757
H	1.417032	2.186576	1.293639
H	2.702478	-1.208080	0.045887
H	2.898281	-1.231143	-1.705157
H	-3.612089	1.454072	-1.543305
H	-1.074681	3.438400	1.250493
H	-3.042001	3.453853	-0.219457
H	-2.475973	-1.495684	-3.759010
H	-1.151732	-0.379168	-3.441790
H	-2.806179	0.214816	-3.512429
H	-0.403063	1.247809	3.576387
H	-0.047642	2.922123	3.167742
H	1.232412	1.872989	3.752836
H	3.600479	2.170906	-0.288185
H	3.884801	0.681596	0.612265
H	-1.194060	-0.524218	2.447763
H	-0.797797	-2.158602	2.999020
H	5.774463	1.207538	-0.806088
H	5.071689	-0.302330	-1.323634
H	4.615105	2.413172	-2.686701
H	3.903693	0.895465	-3.226437
H	5.644714	1.120836	-3.290612

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	1.792629
O2	C11	1.406569
O2	C18	1.411414
O3	C14	1.221028
N4	C8	1.461807
N4	C14	1.351454
N4	C5	1.427964
C5	C7	1.403101
C5	C6	1.401752
C6	C12	1.391095
C6	C9	1.506843
C7	C13	1.392751
C7	C10	1.509433
C8	C11	1.514634
C8	H23	1.089143
C8	H22	1.090478
C9	H25	1.089193
C9	C16	1.526929
C9	H24	1.092603
C10	C17	1.526230
C10	H27	1.093126
C10	H26	1.088710
C11	H28	1.097259
C11	H29	1.097939
C12	C15	1.383562
C12	H30	1.083874
C13	H31	1.083109
C13	C15	1.383994
C14	C19	1.517491
C15	H32	1.082643
C16	H35	1.090709
C16	H34	1.090779
C16	H33	1.090849
C17	H38	1.090676
C17	H37	1.090139
C17	H36	1.091161
C18	C20	1.521201
C18	H39	1.093312
C18	H40	1.099048
C19	H42	1.087040
C19	H41	1.085330
C20	C21	1.521017
C20	H43	1.093704
C20	H44	1.093835
C21	H47	1.090680
C21	H45	1.092190
C21	H46	1.090907

Solvation input


CPCM Dielectric	-0.02616873Eh
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	-1328.99661886	Eh
Nuclear Repulsion	1979.50805565	Eh
Electronic Energy	-3308.50467450	Eh
One Electron Energy	-5750.70560994	Eh
Two Electron Energy	2442.20093544	Eh
Potential Energy	-2653.23757543	Eh
Kinetic Energy	1324.24095658	Eh
Virial Ratio	2.00359124
Dispersion correction	-0.027346090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.64901	-23.09014	0.55887
y	15.41812	-13.85276	1.56537
z	-12.83921	12.64289	-0.19633
μ [Debye]			4.25419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99661886	Eh
Final Single Point Energy	-1329.02396495
CPCM Dielectric	-0.02616873	Eh
Nuclear Repulsion	1979.50805565	Eh
Dispersion correction	-0.027346090	Eh

Report data

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