alachlor_CONF3_water

Title:	alachlor_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369047
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_CONF3_water
Cl	-1.193771	2.704187	-1.269404
O	1.789443	0.325183	2.290248
O	1.868181	2.039738	-0.754166
N	0.940322	0.137978	0.056853
C	-0.100309	-0.842175	0.012062
C	0.114674	-2.000686	-0.747047
C	-1.283651	-0.647576	0.731586
C	1.358731	-2.222804	-1.566413
C	-1.551009	0.555128	1.596608
C	-0.887594	-2.963307	-0.784576
C	-2.267424	-1.632245	0.652852
C	-2.074984	-2.780192	-0.094303
C	2.037154	-0.103474	0.985183
C	0.978950	1.203304	-0.779897
C	1.156655	-1.863083	-3.035870
C	-1.558371	0.208934	3.083186
C	-0.142999	1.349247	-1.791549
C	1.908258	1.717928	2.504927
H	2.205637	-1.659309	-1.175477
H	1.635785	-3.276454	-1.495209
H	-2.524733	0.968379	1.324762
H	-0.827957	1.346505	1.409699
H	-0.734484	-3.862650	-1.369268
H	-3.197430	-1.490701	1.190711
H	2.946776	0.346359	0.580060
H	2.184096	-1.180695	1.047180
H	-2.850859	-3.533513	-0.140457
H	2.054793	-2.087619	-3.611836
H	0.939181	-0.802704	-3.166285
H	0.331419	-2.427787	-3.471205
H	-0.609638	-0.224329	3.397094
H	-2.345133	-0.507428	3.322506
H	-1.732931	1.102849	3.682937
H	-0.771106	0.474584	-1.919534
H	0.289029	1.622862	-2.751831
H	1.124543	2.293558	2.005306
H	2.882247	2.094993	2.177549
H	1.817359	1.886093	3.577055

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	1.792378
O2	C18	1.414193
O2	C13	1.395816
O3	C14	1.221072
N4	C14	1.355198
N4	C13	1.457099
N4	C5	1.430251
C5	C7	1.398528
C5	C6	1.401646
C6	C10	1.390176
C6	C8	1.506113
C7	C11	1.394124
C7	C9	1.505404
C8	H20	1.091791
C8	H19	1.089774
C8	C15	1.526282
C9	H22	1.088125
C9	C16	1.526374
C9	H21	1.092161
C10	C12	1.385606
C10	H23	1.083571
C11	C12	1.383133
C11	H24	1.083623
C12	H27	1.082407
C13	H26	1.088963
C13	H25	1.092651
C14	C17	1.517731
C15	H28	1.090323
C15	H29	1.090278
C15	H30	1.090606
C16	H32	1.090616
C16	H33	1.090530
C16	H31	1.089197
C17	H35	1.087959
C17	H34	1.084405
C18	H37	1.094536
C18	H38	1.089037
C18	H36	1.093243

Solvation input


CPCM Dielectric	-0.02990133Eh
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	-1211.03297381	Eh
Nuclear Repulsion	1576.61575072	Eh
Electronic Energy	-2787.64872453	Eh
One Electron Energy	-4788.79977405	Eh
Two Electron Energy	2001.15104952	Eh
Potential Energy	-2417.96711508	Eh
Kinetic Energy	1206.93414127	Eh
Virial Ratio	2.00339607
Dispersion correction	-0.022825948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.01689	-4.48872	-0.47183
y	-12.36658	10.47525	-1.89134
z	6.42884	-6.86685	-0.43801
μ [Debye]			5.07828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03297381	Eh
Final Single Point Energy	-1211.05579975
CPCM Dielectric	-0.02990133	Eh
Nuclear Repulsion	1576.61575072	Eh
Dispersion correction	-0.022825948	Eh

Report data

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