pretilachlor_CONF117_octanol

Title:	pretilachlor_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366432
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_CONF117_octanol
Cl	-0.577848	-2.875258	1.535283
O	2.004086	-0.394022	-1.814063
O	1.593491	-0.815065	1.410058
N	0.233943	0.649735	0.350012
C	-1.070127	1.140728	0.030142
C	-1.821105	0.549304	-0.994120
C	-1.538645	2.268197	0.719825
C	1.361019	1.376915	-0.233141
C	-1.392685	-0.696969	-1.726507
C	-0.798524	2.881023	1.878917
C	1.682769	0.963076	-1.661891
C	-3.044451	1.128062	-1.328839
C	-2.765162	2.810539	0.352973
C	0.471761	-0.416562	1.144910
C	-3.511741	2.251228	-0.670879
C	-2.392870	-1.841278	-1.580914
C	-1.308759	2.359894	3.219798
C	3.327288	-0.744885	-1.466679
C	-0.730537	-1.109949	1.763772
C	3.461663	-2.252022	-1.535406
C	4.864221	-2.711859	-1.171190
H	1.113078	2.439799	-0.251398
H	2.227377	1.268407	0.417513
H	-0.415591	-1.034658	-1.388362
H	-1.275999	-0.461836	-2.788144
H	0.274729	2.703599	1.812788
H	-0.931282	3.964619	1.845274
H	0.818512	1.157613	-2.302330
H	2.492680	1.612449	-2.022634
H	-3.635896	0.692209	-2.125118
H	-3.134812	3.684631	0.876471
H	-4.460228	2.690173	-0.953595
H	-2.573134	-2.088389	-0.534528
H	-2.013553	-2.739047	-2.070486
H	-3.355012	-1.603744	-2.035683
H	-1.148789	1.285989	3.319779
H	-2.376460	2.548171	3.340169
H	-0.789269	2.848911	4.045186
H	4.037967	-0.268790	-2.157638
H	3.584861	-0.397508	-0.458913
H	-1.693616	-0.806898	1.366754
H	-0.725092	-0.918442	2.836874
H	2.735210	-2.706936	-0.855830
H	3.210318	-2.593657	-2.543488
H	4.952753	-3.796183	-1.243949
H	5.124882	-2.430678	-0.149134
H	5.615038	-2.278045	-1.834699

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	1.786571
O2	C11	1.402896
O2	C18	1.412319
O3	C14	1.219584
N4	C14	1.351077
N4	C8	1.462586
N4	C5	1.429682
C5	C7	1.402269
C5	C6	1.401022
C6	C12	1.394121
C6	C9	1.507691
C7	C13	1.390345
C7	C10	1.505599
C8	H22	1.091572
C8	H23	1.088899
C8	C11	1.521878
C9	C16	1.526765
C9	H25	1.093607
C9	H24	1.087699
C10	H27	1.092216
C10	C17	1.526393
C10	H26	1.089828
C11	H28	1.093136
C11	H29	1.098989
C12	H30	1.083437
C12	C15	1.383030
C13	H31	1.083849
C13	C15	1.385093
C14	C19	1.519637
C15	H32	1.082695
C16	H33	1.090175
C16	H34	1.090666
C16	H35	1.090392
C17	H36	1.090348
C17	H37	1.090836
C17	H38	1.090996
C18	C20	1.514676
C18	H40	1.096634
C18	H39	1.099616
C19	H42	1.090070
C19	H41	1.084889
C20	H44	1.093672
C20	H43	1.093848
C20	C21	1.520287
C21	H45	1.090362
C21	H46	1.091607
C21	H47	1.091863

Solvation input


CPCM Dielectric	-0.02870686Eh
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	-1328.99764825	Eh
Nuclear Repulsion	1983.02402885	Eh
Electronic Energy	-3312.02167710	Eh
One Electron Energy	-5757.97879871	Eh
Two Electron Energy	2445.95712161	Eh
Potential Energy	-2653.23440428	Eh
Kinetic Energy	1324.23675603	Eh
Virial Ratio	2.00359520
Dispersion correction	-0.027484060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.08569	-10.12019	-1.03450
y	7.46931	-5.06483	2.40448
z	-8.13680	7.73904	-0.39775
μ [Debye]			6.72973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99764825	Eh
Final Single Point Energy	-1329.02513231
CPCM Dielectric	-0.02870686	Eh
Nuclear Repulsion	1983.02402885	Eh
Dispersion correction	-0.027484060	Eh

Report data

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