acetochlor_CONF48_gas

Title:	acetochlor_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369173
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_CONF48_gas
Cl	0.698232	-3.206059	-1.906929
O	-2.327096	1.019143	0.950543
O	-1.331517	-2.170433	-0.142231
N	-0.341359	-0.248454	0.544463
C	0.801568	0.604241	0.520920
C	0.920004	1.619315	-0.430242
C	1.791423	0.398644	1.494107
C	-0.118051	1.888532	-1.486133
C	-1.423508	0.092906	1.454123
C	2.054915	2.427930	-0.391050
C	2.899727	1.232706	1.505338
C	3.032924	2.243956	0.566177
C	1.670483	-0.710897	2.498608
C	-0.397414	-1.409674	-0.181387
C	-0.882859	3.184377	-1.227578
C	0.828127	-1.663743	-1.056068
C	-3.273115	0.546995	0.008571
C	-4.301485	-0.407037	0.586539
H	0.378568	1.949054	-2.458474
H	-0.824271	1.062527	-1.555715
H	-0.978288	0.565756	2.329796
H	-1.903872	-0.836377	1.767096
H	2.167590	3.213698	-1.128637
H	3.670359	1.084029	2.251351
H	3.906034	2.882870	0.579609
H	0.819019	-0.572173	3.166993
H	1.542783	-1.686598	2.026572
H	2.561958	-0.766088	3.121174
H	-1.619822	3.359665	-2.011710
H	-0.213813	4.045013	-1.204588
H	-1.404240	3.137524	-0.273775
H	1.741288	-1.672194	-0.460909
H	0.939686	-0.870935	-1.796061
H	-3.769475	1.445907	-0.360596
H	-2.780187	0.081380	-0.852150
H	-5.066833	-0.609773	-0.163205
H	-3.866713	-1.366864	0.862072
H	-4.793284	0.023979	1.458733

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	1.766232
O2	C9	1.388517
O2	C17	1.416046
O3	C14	1.205336
N4	C9	1.454323
N4	C14	1.370559
N4	C5	1.426157
C5	C6	1.396106
C5	C7	1.403273
C6	C8	1.504972
C6	C10	1.394065
C7	C13	1.501576
C7	C11	1.387128
C8	H19	1.093499
C8	H20	1.088978
C8	C15	1.526760
C9	H21	1.090234
C9	H22	1.091911
C10	C12	1.380808
C10	H23	1.083587
C11	C12	1.386503
C11	H24	1.082827
C12	H25	1.081995
C13	H28	1.088743
C13	H26	1.091317
C13	H27	1.091383
C14	C16	1.526947
C15	H29	1.090277
C15	H30	1.090342
C15	H31	1.088014
C16	H33	1.090220
C16	H32	1.090022
C17	H34	1.091192
C17	H35	1.095726
C17	C18	1.517158
C18	H37	1.089134
C18	H38	1.090121
C18	H36	1.090402

Total SCF energy

	Value	Units
Total Energy	-1211.02719092	Eh
Nuclear Repulsion	1549.39806910	Eh
Electronic Energy	-2760.42526002	Eh
One Electron Energy	-4734.12004259	Eh
Two Electron Energy	1973.69478257	Eh
Potential Energy	-2418.01344791	Eh
Kinetic Energy	1206.98625699	Eh
Virial Ratio	2.00334795
Dispersion correction	-0.021597772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.58539	10.29932	0.71393
y	17.87924	-16.64984	1.22940
z	7.24182	-6.79496	0.44686
μ [Debye]			3.78789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02719092	Eh
Final Single Point Energy	-1211.04878869
Nuclear Repulsion	1549.3980691	Eh
Dispersion correction	-0.021597772	Eh

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