metolachlor_CONF104_octanol

Title:	metolachlor_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367405
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metolachlor_CONF104_octanol
Cl	2.022086	3.128688	1.894012
O	-2.227328	-1.541652	-1.147800
O	-0.622943	2.790545	0.802261
N	-0.468942	0.692161	-0.027115
C	-1.870841	0.748921	-0.498789
C	0.377926	-0.416501	-0.335777
C	0.506907	-1.477236	0.571810
C	-2.156909	-0.225658	-1.627816
C	1.090541	-0.404347	-1.542478
C	-2.868643	0.590111	0.642377
C	-0.168282	-1.495366	1.918598
C	0.031745	1.786337	0.594609
C	1.330185	-2.544675	0.227016
C	1.896485	-1.496625	-1.852090
C	1.058065	0.753750	-2.498362
C	2.011028	-2.563939	-0.979172
C	-1.157749	-2.643359	2.094417
C	1.491582	1.674749	1.021078
C	-2.150777	-2.508494	-2.161218
H	-2.011588	1.740122	-0.938234
H	-3.114026	0.074497	-2.077958
H	-1.406419	-0.132411	-2.422198
H	-2.794900	-0.382331	1.126442
H	-3.884914	0.695109	0.257586
H	-2.729964	1.356506	1.402800
H	0.605910	-1.579460	2.686717
H	-0.675126	-0.549819	2.106749
H	1.446780	-3.369965	0.919674
H	2.448631	-1.498673	-2.784680
H	0.774626	0.427273	-3.500002
H	0.371496	1.543944	-2.203939
H	2.050081	1.201967	-2.584726
H	2.645826	-3.404201	-1.230585
H	-1.610230	-2.606238	3.086241
H	-0.672201	-3.614869	1.993169
H	-1.960978	-2.596769	1.359779
H	1.645348	0.819241	1.677416
H	2.144175	1.552517	0.157378
H	-2.167429	-3.490933	-1.689198
H	-1.224146	-2.421885	-2.742053
H	-2.994210	-2.449867	-2.860475

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	C18	1.776904
O2	C19	1.402733
O2	C8	1.402574
O3	C12	1.216622
N4	C12	1.354418
N4	C6	1.428842
N4	C5	1.480209
C5	C10	1.524168
C5	H20	1.093344
C5	C8	1.518664
C6	C9	1.401462
C6	C7	1.401966
C7	C13	1.391437
C7	C11	1.506667
C8	H21	1.099452
C8	H22	1.096801
C9	C15	1.501985
C9	C14	1.392292
C10	H23	1.088761
C10	H25	1.088502
C10	H24	1.091740
C11	H26	1.093824
C11	H27	1.089197
C11	C17	1.525728
C12	C18	1.524943
C13	H28	1.083731
C13	C16	1.385210
C14	C16	1.383570
C14	H29	1.083787
C15	H32	1.091995
C15	H31	1.087414
C15	H30	1.090966
C16	H33	1.082690
C17	H36	1.089514
C17	H34	1.090794
C17	H35	1.090798
C18	H38	1.089402
C18	H37	1.089182
C19	H39	1.090076
C19	H40	1.097049
C19	H41	1.097168

Solvation input


CPCM Dielectric	-0.02746637Eh
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	-1250.35518478	Eh
Nuclear Repulsion	1726.81034919	Eh
Electronic Energy	-2977.16553397	Eh
One Electron Energy	-5141.25876387	Eh
Two Electron Energy	2164.09322989	Eh
Potential Energy	-2496.37543993	Eh
Kinetic Energy	1246.02025514	Eh
Virial Ratio	2.00347902
Dispersion correction	-0.025543051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.01704	15.25543	0.23839
y	-21.63867	19.21577	-2.42290
z	-10.28022	8.50120	-1.77902
μ [Debye]			7.66435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35518478	Eh
Final Single Point Energy	-1250.38072783
CPCM Dielectric	-0.02746637	Eh
Nuclear Repulsion	1726.81034919	Eh
Dispersion correction	-0.025543051	Eh

Report data

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