alachlor_CONF19_gas

Title:	alachlor_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369101
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_CONF19_gas
Cl	-1.614214	2.361248	-1.084461
O	2.678723	-0.337773	1.589093
O	1.660687	2.343287	-0.327163
N	0.718039	0.433560	0.450752
C	-0.157872	-0.675964	0.259112
C	0.240594	-1.744810	-0.552586
C	-1.379630	-0.697475	0.948867
C	1.540168	-1.767245	-1.316037
C	-1.801499	0.429376	1.859225
C	-0.609498	-2.840561	-0.664864
C	-2.194501	-1.814360	0.806396
C	-1.815145	-2.879220	0.008398
C	1.526211	0.431139	1.661949
C	0.841391	1.460355	-0.442242
C	1.348799	-1.841174	-2.829505
C	-3.283268	0.780726	1.787247
C	-0.144922	1.484630	-1.599401
C	3.781073	0.277016	0.967446
H	2.148672	-0.899167	-1.074729
H	2.121221	-2.631663	-0.985067
H	-1.224187	1.324573	1.633531
H	-1.547335	0.161106	2.890520
H	-0.312097	-3.681362	-1.279980
H	-3.140187	-1.857378	1.330084
H	0.919024	-0.010442	2.452111
H	1.745136	1.470816	1.923868
H	-2.460113	-3.743299	-0.083190
H	0.801993	-2.734633	-3.130266
H	2.313185	-1.861694	-3.337314
H	0.796720	-0.980872	-3.209629
H	-3.581738	0.999926	0.763135
H	-3.488188	1.663379	2.392427
H	-3.923324	-0.017807	2.161518
H	-0.457131	0.503093	-1.944394
H	0.299995	2.041610	-2.419792
H	3.971278	1.279434	1.364255
H	3.665796	0.366952	-0.116865
H	4.650222	-0.348074	1.167681

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	1.786740
O2	C18	1.406978
O2	C13	1.387378
O3	C14	1.209983
N4	C14	1.366368
N4	C13	1.456072
N4	C5	1.426531
C5	C7	1.403181
C5	C6	1.400022
C6	C10	1.391378
C6	C8	1.507400
C7	C11	1.389872
C7	C9	1.508814
C8	H19	1.087229
C8	H20	1.092878
C8	C15	1.527309
C9	H21	1.088855
C9	H22	1.095508
C9	C16	1.524555
C10	C12	1.381434
C10	H23	1.083403
C11	C12	1.383705
C11	H24	1.081860
C12	H27	1.082130
C13	H25	1.089966
C13	H26	1.094284
C14	C17	1.520664
C15	H29	1.090106
C15	H30	1.090598
C15	H28	1.089827
C16	H33	1.089681
C16	H32	1.089638
C16	H31	1.089008
C17	H35	1.086839
C17	H34	1.086236
C18	H36	1.094750
C18	H37	1.094124
C18	H38	1.089152

Total SCF energy

	Value	Units
Total Energy	-1211.01940653	Eh
Nuclear Repulsion	1574.72286665	Eh
Electronic Energy	-2785.74227317	Eh
One Electron Energy	-4784.76843514	Eh
Two Electron Energy	1999.02616197	Eh
Potential Energy	-2418.00315569	Eh
Kinetic Energy	1206.98374917	Eh
Virial Ratio	2.00334359
Dispersion correction	-0.022215217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.31291	-5.51012	-0.19721
y	-11.53721	10.50441	-1.03280
z	1.98941	-2.10375	-0.11434
μ [Debye]			2.68835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.01940653	Eh
Final Single Point Energy	-1211.04162174
Nuclear Repulsion	1574.72286665	Eh
Dispersion correction	-0.022215217	Eh

Report data

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