alachlor_CONF14_octanol

Title:	alachlor_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369075
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
alachlor_CONF14_octanol
Cl	-1.358000	2.587903	-0.895185
O	2.024299	0.250701	2.219059
O	1.827695	2.057871	-0.773306
N	0.995170	0.122097	0.061065
C	-0.019904	-0.884590	0.053364
C	0.130715	-1.968000	-0.820815
C	-1.108819	-0.789567	0.931243
C	1.294675	-2.102455	-1.768129
C	-1.237722	0.335367	1.928201
C	-0.853363	-2.951585	-0.831819
C	-2.070082	-1.796151	0.882168
C	-1.948982	-2.863533	0.007702
C	2.168875	-0.127796	0.887338
C	0.951003	1.213348	-0.746779
C	0.909830	-1.828240	-3.219392
C	-2.664865	0.762745	2.240772
C	-0.265795	1.377392	-1.640716
C	2.133590	1.636444	2.466497
H	2.115348	-1.443192	-1.486383
H	1.685380	-3.119993	-1.692457
H	-0.688034	1.206117	1.576800
H	-0.743866	0.033657	2.856389
H	-0.754897	-3.793806	-1.506883
H	-2.927799	-1.753263	1.540470
H	3.033022	0.354205	0.422102
H	2.339477	-1.204046	0.895415
H	-2.710419	-3.633081	-0.011381
H	0.544739	-0.809340	-3.355401
H	0.129133	-2.508517	-3.562507
H	1.772248	-1.958854	-3.874437
H	-3.235536	-0.010619	2.755075
H	-3.209197	1.037057	1.336436
H	-2.652503	1.634643	2.895692
H	-0.843182	0.474481	-1.808488
H	0.059363	1.778854	-2.598046
H	2.129852	1.771752	3.547769
H	1.299667	2.210738	2.053153
H	3.067931	2.048932	2.071738

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	C17	1.792781
O2	C18	1.411897
O2	C13	1.391992
O3	C14	1.217584
N4	C14	1.358452
N4	C13	1.456968
N4	C5	1.429634
C5	C7	1.401940
C5	C6	1.400233
C6	C8	1.506746
C6	C10	1.391391
C7	C11	1.392712
C7	C9	1.508648
C8	H20	1.092593
C8	C15	1.526258
C8	H19	1.089731
C9	H22	1.093826
C9	H21	1.088046
C9	C16	1.522199
C10	H23	1.083856
C10	C12	1.383087
C11	H24	1.082072
C11	C12	1.385157
C12	H27	1.082753
C13	H26	1.089718
C13	H25	1.093398
C14	C17	1.518760
C15	H29	1.090868
C15	H28	1.090847
C15	H30	1.090829
C16	H32	1.090581
C16	H33	1.090541
C16	H31	1.090076
C17	H35	1.087833
C17	H34	1.084791
C18	H38	1.094977
C18	H36	1.089712
C18	H37	1.093661

Solvation input


CPCM Dielectric	-0.02399925Eh
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	-1211.04031554	Eh
Nuclear Repulsion	1575.49828554	Eh
Electronic Energy	-2786.53860107	Eh
One Electron Energy	-4786.50465526	Eh
Two Electron Energy	1999.96605419	Eh
Potential Energy	-2417.97249818	Eh
Kinetic Energy	1206.93218264	Eh
Virial Ratio	2.00340378
Dispersion correction	-0.022523327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.47512	-2.82585	-0.35073
y	-10.82254	9.10130	-1.72123
z	3.23148	-3.66329	-0.43182
μ [Debye]			4.59786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04031554	Eh
Final Single Point Energy	-1211.06283886
CPCM Dielectric	-0.02399925	Eh
Nuclear Repulsion	1575.49828554	Eh
Dispersion correction	-0.022523327	Eh

Report data

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