metazachlor_CONF41_octanol

Title:	metazachlor_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367461
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_CONF41_octanol
Cl	2.836614	-2.937838	0.351450
O	-0.003306	-2.736015	-0.105048
N	-0.197524	-0.507003	-0.459614
N	-2.460429	-0.123188	0.259895
N	-2.721287	-0.894196	1.314177
C	0.391908	0.793150	-0.481743
C	-1.602763	-0.594668	-0.795022
C	0.801057	1.310294	-1.720793
C	0.504608	1.536792	0.696028
C	0.501387	-1.635221	-0.152682
C	1.308240	2.601861	-1.764337
C	1.023234	2.829170	0.607949
C	0.711942	0.489607	-2.972577
C	0.117165	1.011244	2.046608
C	1.412626	3.360591	-0.606785
C	-3.011265	1.103205	0.369380
C	1.979528	-1.401159	0.117539
C	-3.685539	1.126659	1.565113
C	-3.465286	-0.150958	2.109695
H	-1.857657	-1.625487	-1.023661
H	-1.805836	0.014244	-1.674149
H	1.627845	3.016090	-2.712723
H	1.117373	3.420830	1.510932
H	1.245538	0.975638	-3.788182
H	1.140380	-0.505448	-2.843147
H	-0.320059	0.351245	-3.302752
H	-0.246574	-0.012547	2.030606
H	0.971087	1.045708	2.725602
H	-0.663317	1.630044	2.492271
H	1.806281	4.367991	-0.655018
H	-2.892171	1.849980	-0.399710
H	2.451157	-0.873263	-0.710867
H	2.116708	-0.800344	1.016484
H	-4.257562	1.939484	1.980793
H	-3.828153	-0.551362	3.044519

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	1.775019
O2	C10	1.211912
N3	C6	1.427697
N3	C7	1.447370
N3	C10	1.362189
N4	N5	1.331920
N4	C7	1.439005
N4	C16	1.348869
N5	C19	1.318630
C6	C9	1.397444
C6	C8	1.403597
C7	H20	1.086202
C7	H21	1.088520
C8	C11	1.388264
C8	C13	1.499477
C9	C12	1.395339
C9	C14	1.500126
C10	C17	1.520758
C11	C15	1.387982
C11	H22	1.083129
C12	C15	1.381888
C12	H23	1.083652
C13	H24	1.089111
C13	H25	1.091075
C13	H26	1.092330
C14	H27	1.086605
C14	H29	1.091183
C14	H28	1.091514
C15	H30	1.082657
C16	C18	1.372943
C16	H31	1.078590
C17	H33	1.089908
C17	H32	1.089663
C18	H34	1.077351
C18	C19	1.406196
C19	H35	1.079765

Solvation input


CPCM Dielectric	-0.03593813Eh
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	-1242.90261002	Eh
Nuclear Repulsion	1603.33813679	Eh
Electronic Energy	-2846.24074682	Eh
One Electron Energy	-4883.25995583	Eh
Two Electron Energy	2037.01920901	Eh
Potential Energy	-2481.67268893	Eh
Kinetic Energy	1238.77007891	Eh
Virial Ratio	2.00333600
Dispersion correction	-0.020306989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.30950	6.36395	0.05445
y	17.56344	-14.00447	3.55897
z	-3.23868	2.09394	-1.14473
μ [Debye]			9.50361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1242.90261002	Eh
Final Single Point Energy	-1242.92291701
CPCM Dielectric	-0.03593813	Eh
Nuclear Repulsion	1603.33813679	Eh
Dispersion correction	-0.020306989	Eh

Report data

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