alachlor_CONF1_water

Title:	alachlor_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369058
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_CONF1_water
Cl	-1.770835	2.229500	-1.321423
O	2.541946	-0.254330	1.489814
O	1.474581	2.609943	-0.270829
N	0.635708	0.588321	0.322733
C	-0.268260	-0.489826	0.066265
C	0.088081	-1.512331	-0.821337
C	-1.500862	-0.498769	0.733773
C	1.410054	-1.570582	-1.539989
C	-1.911842	0.558941	1.724879
C	-0.828614	-2.535283	-1.051399
C	-2.382542	-1.544275	0.478941
C	-2.055752	-2.552717	-0.411987
C	1.394633	0.539912	1.562523
C	0.740282	1.661860	-0.500315
C	2.310855	-2.678506	-1.000525
C	-2.001348	0.017781	3.149964
C	-0.122673	1.673777	-1.748702
C	3.625889	0.327070	0.791785
H	1.221926	-1.751027	-2.600737
H	1.933704	-0.617477	-1.486182
H	-2.889739	0.947663	1.432776
H	-1.232877	1.410650	1.699861
H	-0.572955	-3.323503	-1.749670
H	-3.344957	-1.556247	0.976776
H	0.765778	0.086060	2.325682
H	1.630070	1.560369	1.873468
H	-2.760107	-3.349993	-0.611166
H	1.848609	-3.658646	-1.121774
H	2.521796	-2.540014	0.058980
H	3.262153	-2.694384	-1.533241
H	-2.294732	0.807955	3.841539
H	-1.046362	-0.384029	3.490709
H	-2.740705	-0.779844	3.227554
H	-0.212596	0.708225	-2.236768
H	0.292550	2.390021	-2.452092
H	3.430435	0.439128	-0.278014
H	4.479995	-0.338280	0.908356
H	3.890692	1.306624	1.201758

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	1.791043
O2	C18	1.414285
O2	C13	1.397295
O3	C14	1.220951
N4	C14	1.356772
N4	C13	1.454438
N4	C5	1.430152
C5	C7	1.401768
C5	C6	1.400119
C6	C10	1.392727
C6	C8	1.505811
C7	C11	1.391180
C7	C9	1.506634
C8	H20	1.088813
C8	H19	1.092309
C8	C15	1.526420
C9	H22	1.089508
C9	C16	1.527001
C9	H21	1.092113
C10	C12	1.383842
C10	H23	1.083621
C11	C12	1.384738
C11	H24	1.083617
C12	H27	1.082330
C13	H25	1.088050
C13	H26	1.092451
C14	C17	1.517664
C15	H28	1.090434
C15	H29	1.089140
C15	H30	1.090416
C16	H31	1.090287
C16	H32	1.090668
C16	H33	1.090355
C17	H35	1.086358
C17	H34	1.085627
C18	H38	1.094406
C18	H36	1.093265
C18	H37	1.088934

Solvation input


CPCM Dielectric	-0.02875083Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1211.03272581	Eh
Nuclear Repulsion	1582.12292815	Eh
Electronic Energy	-2793.15565396	Eh
One Electron Energy	-4799.89081175	Eh
Two Electron Energy	2006.73515779	Eh
Potential Energy	-2417.97005781	Eh
Kinetic Energy	1206.93733200	Eh
Virial Ratio	2.00339321
Dispersion correction	-0.022678726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.07836	-10.32600	-0.24763
y	-14.25111	12.84995	-1.40116
z	8.23855	-8.63522	-0.39667
μ [Debye]			3.75456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03272581	Eh
Final Single Point Energy	-1211.05540454
CPCM Dielectric	-0.02875083	Eh
Nuclear Repulsion	1582.12292815	Eh
Dispersion correction	-0.022678726	Eh

Report data

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