alachlor_CONF6_gas

Title:	alachlor_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369087
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_CONF6_gas
Cl	-1.615136	2.185702	-1.440648
O	2.504860	-0.234167	1.704256
O	1.609491	2.484775	-0.267935
N	0.642840	0.556411	0.432200
C	-0.241099	-0.538064	0.192585
C	0.197202	-1.642401	-0.550616
C	-1.522918	-0.503403	0.756434
C	1.573504	-1.722618	-1.162385
C	-2.022623	0.641344	1.598903
C	-0.678876	-2.708700	-0.724375
C	-2.367087	-1.587985	0.547608
C	-1.951855	-2.684418	-0.184521
C	1.364730	0.558262	1.695197
C	0.836799	1.573294	-0.460075
C	1.566921	-2.044117	-2.654701
C	-2.200790	0.260638	3.067949
C	0.017077	1.528447	-1.740345
C	3.653284	0.352889	1.144051
H	2.116466	-0.793311	-1.006437
H	2.147780	-2.484454	-0.628603
H	-2.982400	0.974062	1.197101
H	-1.360764	1.502291	1.521769
H	-0.357017	-3.576452	-1.286473
H	-3.366862	-1.567584	0.964959
H	0.700687	0.136940	2.448946
H	1.586534	1.596654	1.958904
H	-2.619901	-3.522463	-0.334289
H	2.584451	-2.060627	-3.045065
H	1.006919	-1.300743	-3.223569
H	1.123827	-3.016150	-2.869030
H	-1.261940	-0.060231	3.520027
H	-2.911950	-0.556629	3.189190
H	-2.571777	1.109399	3.642626
H	-0.102769	0.527565	-2.147413
H	0.500470	2.168270	-2.473682
H	3.858071	1.341640	1.567602
H	3.591393	0.464491	0.057274
H	4.491549	-0.304090	1.371746

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	1.784915
O2	C18	1.406180
O2	C13	1.388496
O3	C14	1.210276
N4	C14	1.366684
N4	C13	1.454747
N4	C5	1.427109
C5	C7	1.400781
C5	C6	1.401433
C6	C10	1.390934
C6	C8	1.508278
C7	C9	1.506620
C7	C11	1.390161
C8	H19	1.087538
C8	H20	1.093211
C8	C15	1.526569
C9	H22	1.088686
C9	C16	1.527998
C9	H21	1.092391
C10	C12	1.382934
C10	H23	1.082839
C11	C12	1.382243
C11	H24	1.083581
C12	H27	1.082144
C13	H25	1.089313
C13	H26	1.094073
C14	C17	1.520870
C15	H28	1.089965
C15	H29	1.090788
C15	H30	1.089549
C16	H33	1.090083
C16	H31	1.090308
C16	H32	1.090125
C17	H35	1.086658
C17	H34	1.087121
C18	H36	1.094971
C18	H37	1.094244
C18	H38	1.089107

Total SCF energy

	Value	Units
Total Energy	-1211.01963046	Eh
Nuclear Repulsion	1576.87587273	Eh
Electronic Energy	-2787.89550320	Eh
One Electron Energy	-4789.09927364	Eh
Two Electron Energy	2001.20377044	Eh
Potential Energy	-2418.00525621	Eh
Kinetic Energy	1206.98562575	Eh
Virial Ratio	2.00334221
Dispersion correction	-0.022261628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.86406	-8.00719	-0.14313
y	-12.35090	11.34098	-1.00992
z	6.06107	-6.14712	-0.08604
μ [Debye]			2.60188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.01963046	Eh
Final Single Point Energy	-1211.04189209
Nuclear Repulsion	1576.87587273	Eh
Dispersion correction	-0.022261628	Eh

Report data

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