alachlor_CONF49_gas

Title:	alachlor_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369091
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_CONF49_gas
Cl	-0.870892	3.002057	-1.963165
O	2.726882	-0.285290	1.406096
O	1.056701	2.500712	0.122968
N	0.542573	0.357435	0.656382
C	-0.306362	-0.773634	0.460927
C	0.050754	-1.753015	-0.479449
C	-1.461046	-0.894678	1.240031
C	1.324066	-1.625256	-1.279400
C	-1.876997	0.133789	2.262054
C	-0.789336	-2.847949	-0.633392
C	-2.265447	-2.017567	1.062316
C	-1.936930	-2.982774	0.132496
C	1.512756	0.300320	1.738774
C	0.386769	1.516506	-0.060923
C	1.476146	-2.599169	-2.437519
C	-3.182741	0.844371	1.907860
C	-0.710373	1.459385	-1.121858
C	3.593234	0.522875	0.646122
H	1.414313	-0.607145	-1.666733
H	2.167523	-1.744710	-0.596615
H	-1.097487	0.880873	2.408450
H	-1.998028	-0.366294	3.226708
H	-0.547578	-3.616671	-1.354068
H	-3.158097	-2.132536	1.665588
H	1.086047	-0.322656	2.525232
H	1.649223	1.316077	2.123458
H	-2.572145	-3.849160	0.002586
H	0.652983	-2.522119	-3.148952
H	1.534017	-3.634499	-2.100694
H	2.397831	-2.389096	-2.978917
H	-3.460829	1.547394	2.692740
H	-4.006799	0.141616	1.786084
H	-3.096579	1.410669	0.980522
H	-1.670970	1.207135	-0.675426
H	-0.492094	0.684710	-1.857476
H	3.235679	0.683872	-0.375229
H	4.550567	0.005978	0.596532
H	3.746875	1.504535	1.105643

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	1.764483
O2	C13	1.388422
O2	C18	1.407571
O3	C14	1.204693
N4	C13	1.454679
N4	C14	1.371950
N4	C5	1.427659
C5	C6	1.403932
C5	C7	1.398195
C6	C8	1.509161
C6	C10	1.388643
C7	C9	1.508407
C7	C11	1.392668
C8	H19	1.093033
C8	H20	1.091735
C8	C15	1.520814
C9	C16	1.528184
C9	H21	1.089588
C9	H22	1.093293
C10	H23	1.081089
C10	C12	1.386266
C11	H24	1.083503
C11	C12	1.379896
C12	H27	1.082127
C13	H26	1.094700
C13	H25	1.090273
C14	C17	1.527274
C15	H29	1.090279
C15	H28	1.090720
C15	H30	1.089379
C16	H33	1.089988
C16	H31	1.089776
C16	H32	1.089847
C17	H35	1.090367
C17	H34	1.088889
C18	H37	1.089095
C18	H36	1.094040
C18	H38	1.094724

Total SCF energy

	Value	Units
Total Energy	-1211.01992725	Eh
Nuclear Repulsion	1549.34632748	Eh
Electronic Energy	-2760.36625473	Eh
One Electron Energy	-4733.87530182	Eh
Two Electron Energy	1973.50904709	Eh
Potential Energy	-2418.00050532	Eh
Kinetic Energy	1206.98057806	Eh
Virial Ratio	2.00334666
Dispersion correction	-0.021191188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.36196	-2.85753	-0.49556
y	-15.47257	14.05010	-1.42247
z	6.12048	-5.76595	0.35453
μ [Debye]			3.93338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.01992725	Eh
Final Single Point Energy	-1211.04111844
Nuclear Repulsion	1549.34632748	Eh
Dispersion correction	-0.021191188	Eh

Report data

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