metazachlor_CONF41_water

Title:	metazachlor_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367456
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_water
Cl	2.833108	-2.923904	0.350178
O	-0.010196	-2.732216	-0.099846
N	-0.206331	-0.505690	-0.464831
N	-2.473669	-0.137029	0.254769
N	-2.741271	-0.918278	1.301781
C	0.383459	0.795000	-0.487145
C	-1.611061	-0.591679	-0.803076
C	0.801880	1.305221	-1.725213
C	0.488539	1.540914	0.689150
C	0.493595	-1.627041	-0.154403
C	1.311852	2.595472	-1.769752
C	1.010211	2.831999	0.600391
C	0.724798	0.475756	-2.971195
C	0.091161	1.020550	2.038502
C	1.409384	3.357897	-0.613724
C	-2.983437	1.103333	0.394345
C	1.970746	-1.390015	0.112490
C	-3.643728	1.126257	1.597370
C	-3.454235	-0.165266	2.116985
H	-1.867150	-1.615543	-1.056669
H	-1.812811	0.030177	-1.672849
H	1.639492	3.005175	-2.716958
H	1.100084	3.425633	1.502080
H	1.227017	0.978111	-3.796231
H	1.195807	-0.499585	-2.839796
H	-0.305352	0.293566	-3.282861
H	-0.250617	-0.010709	2.025836
H	0.934481	1.078876	2.728099
H	-0.708678	1.627460	2.465276
H	1.805718	4.363797	-0.662436
H	-2.849517	1.858111	-0.363967
H	2.439158	-0.864538	-0.718934
H	2.107506	-0.786156	1.009325
H	-4.185697	1.948018	2.033962
H	-3.818554	-0.568310	3.049406

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	1.775663
O2	C10	1.215810
N3	C6	1.428336
N3	C7	1.447436
N3	C10	1.357825
N4	N5	1.333490
N4	C7	1.438692
N4	C16	1.348274
N5	C19	1.319054
C6	C9	1.396818
C6	C8	1.402930
C7	H20	1.085444
C7	H21	1.088078
C8	C11	1.388093
C8	C13	1.498808
C9	C12	1.395321
C9	C14	1.499813
C10	C17	1.519667
C11	C15	1.388238
C11	H22	1.082776
C12	C15	1.382021
C12	H23	1.083292
C13	H24	1.088701
C13	H25	1.091057
C13	H26	1.091576
C14	H27	1.086493
C14	H29	1.090971
C14	H28	1.090933
C15	H30	1.082261
C16	C18	1.372508
C16	H31	1.078268
C17	H33	1.089799
C17	H32	1.089404
C18	H34	1.076863
C18	C19	1.404969
C19	H35	1.079158

Solvation input


CPCM Dielectric	-0.04387613Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1242.89553523	Eh
Nuclear Repulsion	1604.96965279	Eh
Electronic Energy	-2847.86518802	Eh
One Electron Energy	-4886.49878473	Eh
Two Electron Energy	2038.63359671	Eh
Potential Energy	-2481.67843758	Eh
Kinetic Energy	1238.78290235	Eh
Virial Ratio	2.00331990
Dispersion correction	-0.020403160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.22754	6.33788	0.11034
y	17.56271	-13.76005	3.80266
z	-3.21603	2.01694	-1.19909
μ [Debye]			10.13863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1242.89553523	Eh
Final Single Point Energy	-1242.91593839
CPCM Dielectric	-0.04387613	Eh
Nuclear Repulsion	1604.96965279	Eh
Dispersion correction	-0.020403160	Eh

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