metazachlor_CONF39_octanol

Title:	metazachlor_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367463
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_CONF39_octanol
Cl	2.670437	-2.923398	-1.232505
O	0.169588	-2.778590	0.211468
N	0.017286	-0.534638	0.502418
N	-2.332997	-0.088832	0.754434
N	-3.065322	-0.826385	-0.078600
C	0.524855	0.772502	0.236075
C	-1.145955	-0.625582	1.361809
C	0.136973	1.453215	-0.921345
C	1.382838	1.355892	1.181166
C	0.597538	-1.662995	0.006407
C	0.622452	2.746702	-1.114810
C	1.840888	2.646178	0.950765
C	-0.760677	0.859005	-1.965414
C	1.814570	0.607718	2.406847
C	1.460426	3.339674	-0.189632
C	-2.797926	1.172236	0.870746
C	1.845173	-1.405263	-0.825331
C	-3.908705	1.258000	0.069283
C	-4.022989	-0.023862	-0.498337
H	-0.968810	-0.067022	2.279950
H	-1.322515	-1.665428	1.619694
H	0.333540	3.288677	-2.007646
H	2.508230	3.109422	1.667107
H	-0.289448	0.912956	-2.947913
H	-1.016841	-0.180492	-1.780050
H	-1.694912	1.419028	-2.033659
H	1.005959	0.518219	3.135599
H	2.150843	-0.404384	2.177665
H	2.635224	1.123995	2.902777
H	1.827181	4.344289	-0.358143
H	-2.317151	1.896893	1.508691
H	1.584687	-0.905025	-1.758379
H	2.554134	-0.771463	-0.294756
H	-4.546732	2.112941	-0.081022
H	-4.771083	-0.385383	-1.187918

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	1.775270
O2	C10	1.212330
N3	C7	1.449122
N3	C6	1.427298
N3	C10	1.362317
N4	C7	1.437384
N4	N5	1.332002
N4	C16	1.349066
N5	C19	1.318085
C6	C9	1.403451
C6	C8	1.397656
C7	H20	1.089198
C7	H21	1.085798
C8	C13	1.499647
C8	C11	1.395072
C9	C12	1.388428
C9	C14	1.499484
C10	C17	1.521449
C11	C15	1.381944
C11	H22	1.083680
C12	H23	1.083091
C12	C15	1.387874
C13	H24	1.090996
C13	H26	1.091365
C13	H25	1.086524
C14	H28	1.090850
C14	H27	1.092219
C14	H29	1.089019
C15	H30	1.082662
C16	H31	1.078539
C16	C18	1.372417
C17	H33	1.088962
C17	H32	1.090261
C18	C19	1.406564
C18	H34	1.077309
C19	H35	1.079752

Solvation input


CPCM Dielectric	-0.03461309Eh
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	-1242.90194132	Eh
Nuclear Repulsion	1605.77908587	Eh
Electronic Energy	-2848.68102719	Eh
One Electron Energy	-4888.01340216	Eh
Two Electron Energy	2039.33237497	Eh
Potential Energy	-2481.67700765	Eh
Kinetic Energy	1238.77506633	Eh
Virial Ratio	2.00333142
Dispersion correction	-0.020496278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.33731	5.74083	0.40352
y	17.52661	-13.96160	3.56501
z	4.43417	-3.59785	0.83633
μ [Debye]			9.36388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1242.90194132	Eh
Final Single Point Energy	-1242.92243759
CPCM Dielectric	-0.03461309	Eh
Nuclear Repulsion	1605.77908587	Eh
Dispersion correction	-0.020496278	Eh

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