alachlor_CONF7_gas

Title:	alachlor_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369083
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
alachlor_CONF7_gas
Cl	-0.614269	1.706974	-2.590298
O	2.295197	0.028191	2.085379
O	1.381415	2.525318	-0.060748
N	0.770864	0.366736	0.259535
C	-0.232954	-0.645023	0.183795
C	-0.275394	-1.480700	-0.939369
C	-1.144279	-0.798755	1.236369
C	0.742967	-1.426371	-2.047777
C	-1.118538	0.046901	2.482639
C	-1.285372	-2.433794	-1.017253
C	-2.132833	-1.769685	1.118416
C	-2.214034	-2.575396	-0.002949
C	2.101088	-0.017978	0.712719
C	0.553718	1.648951	-0.163322
C	1.667258	-2.643591	-2.038905
C	-2.187927	1.136730	2.498212
C	-0.783977	1.943341	-0.827689
C	2.584645	1.297507	2.622086
H	0.219312	-1.379817	-3.004965
H	1.335455	-0.514497	-1.995371
H	-0.136283	0.488584	2.628337
H	-1.276817	-0.611319	3.340091
H	-1.341876	-3.071955	-1.891171
H	-2.845557	-1.896325	1.924981
H	2.830775	0.601006	0.181183
H	2.244888	-1.058625	0.424967
H	-2.994889	-3.320494	-0.081063
H	1.109279	-3.572181	-2.159781
H	2.223125	-2.721975	-1.104126
H	2.391311	-2.584137	-2.851651
H	-2.182080	1.667146	3.450480
H	-3.185818	0.720882	2.355630
H	-2.027791	1.878901	1.715759
H	-1.028229	2.989149	-0.659097
H	-1.604060	1.314275	-0.495328
H	3.375793	1.808653	2.065054
H	2.923607	1.139791	3.644870
H	1.713937	1.959092	2.645717

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	1.786466
O2	C18	1.408189
O2	C13	1.387085
O3	C14	1.209803
N4	C14	1.367492
N4	C13	1.457009
N4	C5	1.427250
C5	C7	1.400735
C5	C6	1.400591
C6	C10	1.390867
C6	C8	1.506180
C7	C11	1.390632
C7	C9	1.506315
C8	C15	1.528403
C8	H19	1.092058
C8	H20	1.088716
C9	H21	1.086801
C9	H22	1.092488
C9	C16	1.526946
C10	C12	1.382489
C10	H23	1.083593
C11	C12	1.383193
C11	H24	1.083771
C12	H27	1.082131
C13	H26	1.089232
C13	H25	1.094584
C14	C17	1.522326
C15	H29	1.090387
C15	H28	1.090060
C15	H30	1.090112
C16	H33	1.090272
C16	H31	1.090041
C16	H32	1.090434
C17	H34	1.087105
C17	H35	1.085691
C18	H36	1.094290
C18	H37	1.088970
C18	H38	1.093794

Total SCF energy

	Value	Units
Total Energy	-1211.01991053	Eh
Nuclear Repulsion	1574.77757522	Eh
Electronic Energy	-2785.79748574	Eh
One Electron Energy	-4784.88004156	Eh
Two Electron Energy	1999.08255581	Eh
Potential Energy	-2418.00674491	Eh
Kinetic Energy	1206.98683438	Eh
Virial Ratio	2.00334144
Dispersion correction	-0.022374662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.20543	-2.83188	-0.62645
y	-8.52559	7.72890	-0.79668
z	12.99957	-12.58487	0.41470
μ [Debye]			2.78339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.01991053	Eh
Final Single Point Energy	-1211.04228519
Nuclear Repulsion	1574.77757522	Eh
Dispersion correction	-0.022374662	Eh

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