acetochlor_CONF36_water

Title:	acetochlor_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369116
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
acetochlor_CONF36_water
Cl	1.317095	-1.504177	-2.475330
O	-2.532475	0.404815	1.353040
O	-1.669405	-2.004432	-1.058897
N	-0.714118	-0.199195	-0.073528
C	0.463505	0.490575	0.352123
C	1.003552	1.477622	-0.482086
C	1.016935	0.194021	1.603631
C	0.368496	1.835210	-1.802750
C	-1.979176	0.505422	0.075381
C	2.134722	2.159182	-0.037930
C	2.152346	0.892745	2.001489
C	2.705773	1.868999	1.189183
C	0.426112	-0.842618	2.513771
C	-0.672376	-1.415564	-0.670769
C	1.349058	2.233531	-2.896932
C	0.692613	-2.043163	-0.884749
C	-3.152068	-0.839363	1.646958
C	-3.823414	-0.736222	2.995038
H	-0.236170	1.003860	-2.164012
H	-0.334749	2.658114	-1.637695
H	-2.670556	0.155491	-0.695002
H	-1.793067	1.565503	-0.091447
H	2.577498	2.928192	-0.657034
H	2.601496	0.669820	2.961299
H	3.586873	2.406925	1.514534
H	-0.523476	-0.508972	2.933050
H	0.239751	-1.793708	2.013679
H	1.097817	-1.040424	3.347554
H	2.099294	1.459189	-3.059519
H	1.870089	3.164539	-2.675303
H	0.815495	2.382372	-3.835753
H	0.579590	-3.123360	-0.924362
H	1.434784	-1.787707	-0.134781
H	-3.888749	-1.082125	0.871825
H	-2.414642	-1.648913	1.663458
H	-3.101767	-0.532378	3.787428
H	-4.581089	0.048018	3.007815
H	-4.315903	-1.679676	3.229805

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	C16	1.791768
O2	C9	1.395949
O2	C17	1.420656
O3	C14	1.221260
N4	C9	1.455689
N4	C14	1.355726
N4	C5	1.429600
C5	C7	1.400179
C5	C6	1.400649
C6	C10	1.393321
C6	C8	1.508416
C7	C13	1.500682
C7	C11	1.391282
C8	H19	1.089621
C8	H20	1.094974
C8	C15	1.522299
C9	H22	1.089146
C9	H21	1.092679
C10	C12	1.384237
C10	H23	1.081997
C11	H24	1.082897
C11	C12	1.385350
C12	H25	1.082384
C13	H28	1.088811
C13	H26	1.090336
C13	H27	1.090594
C14	C16	1.517519
C15	H29	1.090364
C15	H30	1.089664
C15	H31	1.090059
C16	H32	1.086816
C16	H33	1.085600
C17	H35	1.095190
C17	H34	1.096569
C17	C18	1.509524
C18	H36	1.090967
C18	H38	1.089847
C18	H37	1.090535

Solvation input


CPCM Dielectric	-0.02927112Eh
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	-1211.03988474	Eh
Nuclear Repulsion	1561.37395287	Eh
Electronic Energy	-2772.41383760	Eh
One Electron Energy	-4758.48279699	Eh
Two Electron Energy	1986.06895938	Eh
Potential Energy	-2417.97330969	Eh
Kinetic Energy	1206.93342495	Eh
Virial Ratio	2.00340239
Dispersion correction	-0.021641329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.01931	8.87775	0.85844
y	7.36731	-6.77966	0.58765
z	12.66714	-11.51147	1.15567
μ [Debye]			3.95234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03988474	Eh
Final Single Point Energy	-1211.06152606
CPCM Dielectric	-0.02927112	Eh
Nuclear Repulsion	1561.37395287	Eh
Dispersion correction	-0.021641329	Eh

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