metazachlor_CONF29_octanol

Title:	metazachlor_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367465
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
metazachlor_CONF29_octanol
Cl	2.419443	-2.956776	-1.304929
O	0.018760	-2.606396	0.256591
N	0.061255	-0.367983	0.573054
N	-2.338334	-0.174093	0.754674
N	-2.849359	1.054797	0.692843
C	0.638321	0.902131	0.270756
C	-1.094750	-0.402674	1.444180
C	0.272445	1.580858	-0.894731
C	1.554397	1.442270	1.184188
C	0.544091	-1.531004	0.058160
C	0.842703	2.831979	-1.127987
C	2.093045	2.694111	0.917292
C	-0.697186	1.030306	-1.898013
C	1.956454	0.687297	2.415806
C	1.737129	3.386596	-0.231198
C	-3.063962	-1.068578	0.052763
C	1.803291	-1.376837	-0.781289
C	-4.117238	-0.378334	-0.493395
C	-3.929095	0.944292	-0.055275
H	-0.999050	0.377120	2.196044
H	-1.140999	-1.364619	1.947379
H	0.575635	3.373305	-2.027908
H	2.803353	3.127144	1.610873
H	-0.334058	1.202633	-2.911575
H	-0.879395	-0.036929	-1.792766
H	-1.662481	1.532791	-1.816085
H	2.271624	-0.332503	2.189373
H	2.785294	1.184663	2.917674
H	1.139027	0.615786	3.136524
H	2.166964	4.360290	-0.429559
H	-2.787454	-2.109145	-0.001749
H	1.605918	-0.783598	-1.673747
H	2.589648	-0.875581	-0.217249
H	-4.910939	-0.770386	-1.107346
H	-4.543003	1.809690	-0.254978

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	1.774838
O2	C10	1.213184
N3	C7	1.447899
N3	C6	1.427438
N3	C10	1.360465
N4	N5	1.332344
N4	C7	1.440198
N4	C16	1.348821
N5	C19	1.318227
C6	C8	1.397460
C6	C9	1.401893
C7	H21	1.086594
C7	H20	1.087445
C8	C11	1.394599
C8	C13	1.499956
C9	C12	1.388698
C9	C14	1.499506
C10	C17	1.521193
C11	C15	1.382689
C11	H22	1.083613
C12	H23	1.083102
C12	C15	1.387531
C13	H24	1.090352
C13	H26	1.091328
C13	H25	1.087781
C14	H27	1.091144
C14	H29	1.092124
C14	H28	1.089137
C15	H30	1.082675
C16	H31	1.078057
C16	C18	1.372631
C17	H32	1.089665
C17	H33	1.089842
C18	H34	1.077312
C18	C19	1.405947
C19	H35	1.079666

Solvation input


CPCM Dielectric	-0.02910593Eh
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	-1242.90327928	Eh
Nuclear Repulsion	1601.09601250	Eh
Electronic Energy	-2843.99929178	Eh
One Electron Energy	-4878.83325554	Eh
Two Electron Energy	2034.83396376	Eh
Potential Energy	-2481.68056786	Eh
Kinetic Energy	1238.77728858	Eh
Virial Ratio	2.00333070
Dispersion correction	-0.020221378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.28676	4.72899	0.44223
y	14.49083	-12.92135	1.56948
z	3.50766	-3.36598	0.14169
μ [Debye]			4.16025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1242.90327928	Eh
Final Single Point Energy	-1242.92350066
CPCM Dielectric	-0.02910593	Eh
Nuclear Repulsion	1601.0960125	Eh
Dispersion correction	-0.020221378	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License