alachlor_CONF20_gas

Title:	alachlor_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369099
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_CONF20_gas
Cl	3.252836	1.457611	-0.733482
O	-0.906347	2.473081	-0.979625
O	1.284509	0.011224	1.711233
N	0.141055	0.479342	-0.183945
C	-0.668377	-0.690861	-0.045861
C	-0.380858	-1.785310	-0.868806
C	-1.731793	-0.718297	0.858720
C	0.841569	-1.831596	-1.747845
C	-2.025427	0.396326	1.827287
C	-1.215226	-2.894687	-0.812607
C	-2.541395	-1.850365	0.883937
C	-2.295533	-2.926870	0.052319
C	-0.122663	1.366051	-1.298937
C	1.115168	0.714363	0.743103
C	2.040358	-2.430265	-1.012195
C	-1.708503	0.005647	3.269772
C	2.034854	1.901424	0.504151
C	-2.292137	2.306791	-1.157580
H	0.621243	-2.434810	-2.631569
H	1.113360	-0.842210	-2.117132
H	-3.085390	0.658026	1.753595
H	-1.474394	1.298734	1.564254
H	-1.009073	-3.744331	-1.452680
H	-3.380466	-1.882389	1.569114
H	-0.587284	0.763499	-2.086683
H	0.818724	1.746089	-1.694009
H	-2.943438	-3.793143	0.080148
H	2.915362	-2.461517	-1.661729
H	1.827033	-3.447530	-0.683755
H	2.299322	-1.849422	-0.128651
H	-1.914543	0.836170	3.945776
H	-0.661911	-0.270251	3.375505
H	-2.313546	-0.841223	3.594509
H	2.568383	2.106058	1.427903
H	1.523941	2.803652	0.174195
H	-2.761351	3.270178	-0.964432
H	-2.728421	1.569645	-0.479008
H	-2.534202	2.007388	-2.183857

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	1.792257
O2	C18	1.407030
O2	C13	1.393426
O3	C14	1.208452
N4	C13	1.448795
N4	C14	1.365119
N4	C5	1.429553
C5	C7	1.396379
C5	C6	1.399187
C6	C8	1.506380
C6	C10	1.389261
C7	C11	1.392002
C7	C9	1.505565
C8	C15	1.528620
C8	H20	1.090471
C8	H19	1.092419
C9	C16	1.527689
C9	H21	1.094276
C9	H22	1.089571
C10	H23	1.083553
C10	C12	1.384267
C11	H24	1.083759
C11	C12	1.382353
C12	H27	1.082120
C13	H26	1.089367
C13	H25	1.095210
C14	C17	1.520537
C15	H29	1.090050
C15	H30	1.088619
C15	H28	1.090185
C16	H32	1.087499
C16	H31	1.090506
C16	H33	1.090284
C17	H35	1.088080
C17	H34	1.086207
C18	H37	1.092789
C18	H36	1.088845
C18	H38	1.096121

Total SCF energy

	Value	Units
Total Energy	-1211.01939157	Eh
Nuclear Repulsion	1570.44770101	Eh
Electronic Energy	-2781.46709258	Eh
One Electron Energy	-4776.40668517	Eh
Two Electron Energy	1994.93959259	Eh
Potential Energy	-2418.00655602	Eh
Kinetic Energy	1206.98716444	Eh
Virial Ratio	2.00334074
Dispersion correction	-0.021987799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.60461	14.58906	-1.01555
y	-5.64422	5.96696	0.32274
z	2.38060	-3.12753	-0.74694
μ [Debye]			3.30768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.01939157	Eh
Final Single Point Energy	-1211.04137937
Nuclear Repulsion	1570.44770101	Eh
Dispersion correction	-0.021987799	Eh

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