acetochlor_CONF58_gas

Title:	acetochlor_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369167
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_CONF58_gas
Cl	0.971836	-3.218327	-1.885281
O	-2.378146	0.466892	1.282111
O	-1.422801	-1.755761	-1.207396
N	-0.522113	0.052389	-0.177347
C	0.646875	0.757496	0.235103
C	1.241399	1.671311	-0.641287
C	1.169233	0.533057	1.515784
C	0.700656	1.956333	-2.018227
C	-1.814360	0.685065	0.034087
C	2.376506	2.356454	-0.216869
C	2.303028	1.238233	1.899839
C	2.903907	2.145590	1.042544
C	0.532911	-0.435636	2.469306
C	-0.450672	-1.147650	-0.837848
C	0.004550	3.313827	-2.106096
C	0.972070	-1.645649	-1.082678
C	-2.992052	-0.793504	1.469341
C	-3.765359	-0.756605	2.768023
H	1.529070	1.937953	-2.731192
H	0.010000	1.176308	-2.338996
H	-2.482033	0.364482	-0.771842
H	-1.662383	1.761615	-0.041061
H	2.852773	3.059392	-0.890202
H	2.720275	1.072607	2.885201
H	3.788983	2.682613	1.357338
H	0.312775	-1.397746	2.005310
H	1.186646	-0.623859	3.319454
H	-0.409647	-0.044407	2.850025
H	-0.359877	3.496374	-3.116937
H	0.682828	4.125912	-1.844396
H	-0.848406	3.372372	-1.430275
H	1.522065	-1.735640	-0.145948
H	1.522413	-0.940707	-1.706455
H	-3.661092	-1.020236	0.630322
H	-2.245667	-1.595299	1.500242
H	-3.110338	-0.556531	3.616488
H	-4.537737	0.011854	2.747501
H	-4.249315	-1.717910	2.939526

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	1.765641
O2	C9	1.386729
O2	C17	1.414402
O3	C14	1.204740
N4	C9	1.454265
N4	C14	1.371663
N4	C5	1.426122
C5	C7	1.401205
C5	C6	1.398777
C6	C10	1.392128
C6	C8	1.506521
C7	C11	1.389339
C7	C13	1.500825
C8	H19	1.093127
C8	C15	1.528095
C8	H20	1.090109
C9	H21	1.094569
C9	H22	1.089818
C10	C12	1.381570
C10	H23	1.083665
C11	C12	1.385391
C11	H24	1.082804
C12	H25	1.082058
C13	H26	1.090600
C13	H27	1.088829
C13	H28	1.089230
C14	C16	1.527134
C15	H29	1.089922
C15	H31	1.089814
C15	H30	1.089968
C16	H32	1.089980
C16	H33	1.090375
C17	H35	1.095865
C17	H34	1.096802
C17	C18	1.511933
C18	H37	1.089733
C18	H36	1.090401
C18	H38	1.089832

Total SCF energy

	Value	Units
Total Energy	-1211.02761829	Eh
Nuclear Repulsion	1535.66336664	Eh
Electronic Energy	-2746.69098494	Eh
One Electron Energy	-4706.60038519	Eh
Two Electron Energy	1959.90940025	Eh
Potential Energy	-2418.01526006	Eh
Kinetic Energy	1206.98764177	Eh
Virial Ratio	2.00334716
Dispersion correction	-0.020832150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.65405	9.32846	0.67441
y	17.01634	-15.71202	1.30432
z	11.12916	-10.56254	0.56662
μ [Debye]			4.00051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02761829	Eh
Final Single Point Energy	-1211.04845044
Nuclear Repulsion	1535.66336664	Eh
Dispersion correction	-0.020832150	Eh

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