alachlor_CONF11_water

Title:	alachlor_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369056
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_CONF11_water
Cl	-1.079061	2.987614	-1.181292
O	2.036715	0.160521	2.183847
O	1.789640	2.078037	-0.746428
N	0.992404	0.105494	0.031604
C	-0.018019	-0.908150	0.044652
C	0.160737	-2.027723	-0.771897
C	-1.121097	-0.783541	0.902748
C	1.300828	-2.158255	-1.746852
C	-1.304996	0.438925	1.769171
C	-0.788565	-3.045198	-0.715016
C	-2.047256	-1.820931	0.921059
C	-1.882367	-2.943782	0.123545
C	2.182212	-0.159057	0.831567
C	0.913220	1.229448	-0.721242
C	0.898948	-1.739135	-3.157882
C	-2.689284	0.610862	2.373144
C	-0.327242	1.413665	-1.577448
C	2.097256	1.542671	2.477933
H	2.168423	-1.577269	-1.434598
H	1.622677	-3.201136	-1.765732
H	-1.073346	1.336058	1.192323
H	-0.568092	0.415274	2.574783
H	-0.661432	-3.921761	-1.339082
H	-2.912996	-1.760791	1.566374
H	3.032332	0.360049	0.383117
H	2.375833	-1.229907	0.796135
H	-2.610976	-3.742987	0.163516
H	0.617263	-0.687263	-3.200827
H	0.052967	-2.323897	-3.520182
H	1.727043	-1.886400	-3.851481
H	-3.466001	0.633221	1.608082
H	-2.735909	1.554303	2.915890
H	-2.937294	-0.179885	3.080873
H	-1.084848	0.647201	-1.461950
H	-0.022998	1.450071	-2.622271
H	1.251571	2.099926	2.067561
H	3.024882	1.992220	2.111377
H	2.070808	1.642824	3.561703

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	1.788711
O2	C18	1.414387
O2	C13	1.397126
O3	C14	1.220184
N4	C14	1.355109
N4	C13	1.457934
N4	C5	1.431293
C5	C7	1.403081
C5	C6	1.397194
C6	C8	1.505783
C6	C10	1.392719
C7	C11	1.390785
C7	C9	1.509613
C8	H19	1.089848
C8	H20	1.091579
C8	C15	1.525836
C9	H22	1.092061
C9	H21	1.091450
C9	C16	1.520065
C10	H23	1.083505
C10	C12	1.381981
C11	H24	1.081459
C11	C12	1.387087
C12	H27	1.082219
C13	H26	1.088790
C13	H25	1.092375
C14	C17	1.518476
C15	H29	1.090363
C15	H28	1.089782
C15	H30	1.090187
C16	H32	1.089416
C16	H31	1.090463
C16	H33	1.089803
C17	H35	1.088827
C17	H34	1.083870
C18	H37	1.094051
C18	H38	1.088709
C18	H36	1.092759

Solvation input


CPCM Dielectric	-0.03067581Eh
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	-1211.03241064	Eh
Nuclear Repulsion	1565.60535083	Eh
Electronic Energy	-2776.63776148	Eh
One Electron Energy	-4766.57999731	Eh
Two Electron Energy	1989.94223584	Eh
Potential Energy	-2417.96944219	Eh
Kinetic Energy	1206.93703154	Eh
Virial Ratio	2.00339320
Dispersion correction	-0.021924596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05217	-1.63776	-0.58559
y	-12.51449	10.55030	-1.96419
z	4.68122	-4.99975	-0.31853
μ [Debye]			5.27227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03241064	Eh
Final Single Point Energy	-1211.05433524
CPCM Dielectric	-0.03067581	Eh
Nuclear Repulsion	1565.60535083	Eh
Dispersion correction	-0.021924596	Eh

Report data

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