pretilachlor_CONF126_octanol

Title:	pretilachlor_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366427
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_CONF126_octanol
Cl	-0.675377	-2.684992	1.899909
O	2.049170	-0.530477	-1.616098
O	1.660020	-0.683667	1.740611
N	0.284898	0.646739	0.530600
C	-1.032322	1.056439	0.158375
C	-1.782583	0.291974	-0.744879
C	-1.534459	2.247359	0.702557
C	1.397722	1.325435	-0.130764
C	-1.303743	-1.018149	-1.317795
C	-0.798061	3.038132	1.752168
C	1.691034	0.822578	-1.534895
C	-3.054133	0.747041	-1.090144
C	-2.798892	2.673234	0.312796
C	0.535057	-0.312374	1.448711
C	-3.557693	1.927739	-0.574987
C	-1.298704	-1.054793	-2.843000
C	-1.219940	2.641344	3.164569
C	3.389362	-0.815588	-1.270987
C	-0.653616	-0.917439	2.177325
C	3.657592	-2.288063	-1.501273
C	3.487142	-2.723064	-2.949925
H	1.149520	2.384901	-0.220144
H	2.277866	1.262747	0.507020
H	-1.955205	-1.814565	-0.947643
H	-0.306599	-1.259821	-0.959146
H	0.282122	2.928649	1.660518
H	-1.009779	4.099137	1.604059
H	0.806226	0.956916	-2.161732
H	2.474145	1.467726	-1.957508
H	-3.659961	0.161739	-1.771442
H	-3.198243	3.593185	0.723793
H	-4.546163	2.265269	-0.859843
H	-0.902704	-2.008240	-3.194830
H	-0.677837	-0.263751	-3.264915
H	-2.300032	-0.944321	-3.260364
H	-2.292422	2.774541	3.312625
H	-0.703296	3.252847	3.905645
H	-0.982681	1.598581	3.377959
H	4.072272	-0.209665	-1.884328
H	3.594205	-0.563105	-0.224157
H	-1.624642	-0.527703	1.891778
H	-0.514940	-0.757886	3.246011
H	4.681869	-2.486117	-1.174889
H	3.010120	-2.880743	-0.848285
H	4.132465	-2.146172	-3.616040
H	2.460486	-2.600861	-3.296547
H	3.747979	-3.774883	-3.074327

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	1.789323
O2	C11	1.402003
O2	C18	1.412977
O3	C14	1.220084
N4	C14	1.351076
N4	C8	1.461646
N4	C5	1.428802
C5	C7	1.402343
C5	C6	1.401130
C6	C9	1.507960
C6	C12	1.393963
C7	C13	1.389991
C7	C10	1.506415
C8	H22	1.091816
C8	H23	1.088739
C8	C11	1.520027
C9	H24	1.093478
C9	C16	1.525653
C9	H25	1.086890
C10	H27	1.092013
C10	C17	1.526532
C10	H26	1.089579
C11	H28	1.092637
C11	H29	1.099127
C12	H30	1.083408
C12	C15	1.383115
C13	H31	1.083840
C13	C15	1.385533
C14	C19	1.519844
C15	H32	1.082655
C16	H34	1.090521
C16	H33	1.090716
C16	H35	1.090438
C17	H38	1.090496
C17	H36	1.090816
C17	H37	1.090894
C18	H40	1.096158
C18	C20	1.514319
C18	H39	1.099862
C19	H42	1.089393
C19	H41	1.084584
C20	C21	1.522127
C20	H43	1.093113
C20	H44	1.094021
C21	H46	1.090460
C21	H45	1.092225
C21	H47	1.090796

Solvation input


CPCM Dielectric	-0.02832198Eh
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	-1328.99772137	Eh
Nuclear Repulsion	1988.09316619	Eh
Electronic Energy	-3317.09088755	Eh
One Electron Energy	-5768.12141298	Eh
Two Electron Energy	2451.03052543	Eh
Potential Energy	-2653.24175354	Eh
Kinetic Energy	1324.24403218	Eh
Virial Ratio	2.00358974
Dispersion correction	-0.027750559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.30388	-10.28058	-0.97670
y	8.50214	-6.17775	2.32439
z	-15.24037	14.76208	-0.47829
μ [Debye]			6.52282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99772137	Eh
Final Single Point Energy	-1329.02547193
CPCM Dielectric	-0.02832198	Eh
Nuclear Repulsion	1988.09316619	Eh
Dispersion correction	-0.027750559	Eh

Report data

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