metazachlor_CONF2_water

Title:	metazachlor_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367458
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_CONF2_water
Cl	3.037165	-1.671686	-0.330035
O	-0.252073	-2.840198	-0.131036
N	-0.007584	-0.645550	0.357004
N	-2.354914	-0.325942	0.788142
N	-2.765919	0.942496	0.832728
C	0.603934	0.616344	0.095690
C	-1.073809	-0.687736	1.337082
C	1.536493	1.105811	1.017401
C	0.240316	1.344796	-1.042302
C	0.332941	-1.782677	-0.298751
C	2.126350	2.339466	0.765738
C	0.864088	2.570464	-1.261854
C	1.889520	0.360288	2.269516
C	-0.795905	0.875549	-2.021445
C	1.798468	3.064863	-0.368231
C	-3.175447	-1.105296	0.052201
C	1.505999	-1.713116	-1.257347
C	-4.192358	-0.298443	-0.391269
C	-3.880204	0.969377	0.128437
H	-0.854834	0.012465	2.139218
H	-1.137678	-1.682691	1.768321
H	2.857359	2.727746	1.464338
H	0.607171	3.141548	-2.145790
H	1.292168	0.718475	3.111046
H	1.727169	-0.712176	2.188822
H	2.935120	0.520207	2.529463
H	-0.491391	1.108273	-3.041281
H	-1.000190	-0.191766	-1.975866
H	-1.743353	1.388900	-1.845797
H	2.274683	4.018440	-0.556317
H	-2.985718	-2.156257	-0.091186
H	1.515033	-2.613197	-1.864953
H	1.487756	-0.845415	-1.910141
H	-5.039733	-0.581145	-0.992981
H	-4.431417	1.890651	0.020449

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	1.790557
O2	C10	1.220131
N3	C7	1.448851
N3	C6	1.426400
N3	C10	1.356108
N4	C7	1.439951
N4	C16	1.349917
N4	N5	1.334109
N5	C19	1.318476
C6	C9	1.399245
C6	C8	1.399570
C7	H21	1.086270
C7	H20	1.087039
C8	C11	1.390385
C8	C13	1.499408
C9	C12	1.392680
C9	C14	1.500889
C10	C17	1.516512
C11	H22	1.083133
C11	C15	1.385494
C12	C15	1.384218
C12	H23	1.083276
C13	H26	1.089232
C13	H25	1.087680
C13	H24	1.092383
C14	H27	1.089475
C14	H29	1.091805
C14	H28	1.087645
C15	H30	1.082343
C16	C18	1.371782
C16	H31	1.077532
C17	H32	1.086008
C17	H33	1.085992
C18	C19	1.405312
C18	H34	1.077043
C19	H35	1.079001

Solvation input


CPCM Dielectric	-0.03050872Eh
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	-1242.89285268	Eh
Nuclear Repulsion	1630.90666204	Eh
Electronic Energy	-2873.79951472	Eh
One Electron Energy	-4938.86702164	Eh
Two Electron Energy	2065.06750692	Eh
Potential Energy	-2481.68985891	Eh
Kinetic Energy	1238.79700623	Eh
Virial Ratio	2.00330631
Dispersion correction	-0.021230824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.01708	7.09785	0.08076
y	8.84014	-8.04059	0.79956
z	-0.72482	0.12221	-0.60261
μ [Debye]			2.55316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1242.89285268	Eh
Final Single Point Energy	-1242.9140835
CPCM Dielectric	-0.03050872	Eh
Nuclear Repulsion	1630.90666204	Eh
Dispersion correction	-0.021230824	Eh

Report data

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