alachlor_CONF19_water

Title:	alachlor_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369052
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_CONF19_water
Cl	-1.562903	2.492104	-1.199091
O	2.648780	-0.377375	1.600065
O	1.519981	2.456311	-0.219363
N	0.721823	0.447422	0.464024
C	-0.139666	-0.677207	0.272300
C	0.271395	-1.741975	-0.537820
C	-1.355476	-0.708237	0.971630
C	1.548144	-1.733367	-1.338163
C	-1.798926	0.425166	1.863144
C	-0.559404	-2.856499	-0.627769
C	-2.151995	-1.842488	0.850666
C	-1.757079	-2.910736	0.061922
C	1.515766	0.436755	1.684673
C	0.786097	1.495879	-0.391109
C	1.302103	-1.821793	-2.841986
C	-3.266569	0.804639	1.704864
C	-0.140823	1.472524	-1.590860
C	3.755137	0.221325	0.952610
H	2.134836	-0.840882	-1.133232
H	2.163307	-2.581313	-1.027019
H	-1.190268	1.310443	1.683611
H	-1.611797	0.144286	2.904126
H	-0.255855	-3.694873	-1.243113
H	-3.091115	-1.898005	1.385970
H	0.898124	0.021925	2.480318
H	1.772237	1.464392	1.951135
H	-2.386027	-3.788350	-0.012988
H	0.779858	-2.738600	-3.116051
H	2.249491	-1.810778	-3.381582
H	0.707995	-0.979786	-3.199313
H	-3.500204	1.055648	0.670493
H	-3.493876	1.676430	2.318599
H	-3.939527	0.007250	2.017959
H	-0.510509	0.492361	-1.870436
H	0.366053	1.921871	-2.441096
H	4.053237	1.151993	1.444644
H	3.567598	0.432967	-0.103155
H	4.584147	-0.482207	1.011462

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	1.793136
O2	C18	1.414802
O2	C13	1.397744
O3	C14	1.220865
N4	C14	1.354491
N4	C13	1.456174
N4	C5	1.429584
C5	C7	1.402932
C5	C6	1.399642
C6	C10	1.393012
C6	C8	1.506888
C7	C11	1.391258
C7	C9	1.508658
C8	H19	1.087536
C8	H20	1.092817
C8	C15	1.526381
C9	H21	1.089225
C9	H22	1.094328
C9	C16	1.524148
C10	C12	1.383127
C10	H23	1.083356
C11	C12	1.385363
C11	H24	1.082395
C12	H27	1.082309
C13	H25	1.089319
C13	H26	1.092162
C14	C17	1.516288
C15	H29	1.090334
C15	H30	1.090698
C15	H28	1.090131
C16	H33	1.089371
C16	H32	1.090119
C16	H31	1.089731
C17	H35	1.087077
C17	H34	1.084228
C18	H36	1.094122
C18	H37	1.092979
C18	H38	1.088889

Solvation input


CPCM Dielectric	-0.03047531Eh
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	-1211.03190551	Eh
Nuclear Repulsion	1571.50369655	Eh
Electronic Energy	-2782.53560207	Eh
One Electron Energy	-4778.54851107	Eh
Two Electron Energy	1996.01290901	Eh
Potential Energy	-2417.96751721	Eh
Kinetic Energy	1206.93561170	Eh
Virial Ratio	2.00339396
Dispersion correction	-0.022175560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.20520	-5.44973	-0.24453
y	-12.22746	10.56872	-1.65874
z	2.02664	-2.26513	-0.23849
μ [Debye]			4.30464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03190551	Eh
Final Single Point Energy	-1211.05408107
CPCM Dielectric	-0.03047531	Eh
Nuclear Repulsion	1571.50369655	Eh
Dispersion correction	-0.022175560	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License