acetochlor_CONF116_water

Title:	acetochlor_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369128
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
acetochlor_CONF116_water
Cl	0.852360	-3.010312	-2.189083
O	-2.341081	0.546588	1.345525
O	-1.116506	-2.400650	-0.185326
N	-0.288583	-0.457363	0.635746
C	0.747170	0.528530	0.623937
C	0.647740	1.645590	-0.215856
C	1.825019	0.350346	1.498011
C	-0.524590	1.823600	-1.149974
C	-1.307723	-0.335980	1.665569
C	1.669159	2.590539	-0.155625
C	2.820180	1.321509	1.528787
C	2.740729	2.433908	0.708993
C	1.916682	-0.851490	2.391039
C	-0.261175	-1.535522	-0.189818
C	-0.327618	2.849083	-2.255346
C	0.942820	-1.595871	-1.118834
C	-3.282179	0.053179	0.404049
C	-4.366916	1.087445	0.217659
H	-0.776359	0.863848	-1.606343
H	-1.402068	2.103264	-0.562416
H	-0.833178	0.068885	2.558489
H	-1.688390	-1.332622	1.902223
H	1.633426	3.465459	-0.790247
H	3.661098	1.198594	2.199793
H	3.520122	3.184351	0.738996
H	2.889838	-0.893306	2.877489
H	1.161394	-0.828189	3.179463
H	1.779026	-1.786743	1.846614
H	0.550318	2.626464	-2.863268
H	-0.219896	3.862133	-1.867643
H	-1.194211	2.847816	-2.915987
H	1.865261	-1.668718	-0.542989
H	1.009440	-0.707452	-1.744646
H	-2.802739	-0.152287	-0.558748
H	-3.711056	-0.889770	0.764123
H	-4.890953	1.294214	1.151195
H	-3.961600	2.024873	-0.165932
H	-5.098805	0.723115	-0.502824

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	C16	1.776023
O2	C9	1.396132
O2	C17	1.419681
O3	C14	1.216576
N4	C9	1.453931
N4	C14	1.358210
N4	C5	1.430003
C5	C6	1.401057
C5	C7	1.399112
C6	C10	1.392786
C6	C8	1.509510
C7	C13	1.500104
C7	C11	1.390845
C8	H20	1.092430
C8	C15	1.520612
C8	H19	1.092147
C9	H21	1.089227
C9	H22	1.092798
C10	C12	1.385770
C10	H23	1.081437
C11	C12	1.384127
C11	H24	1.082820
C12	H25	1.082367
C13	H26	1.088768
C13	H27	1.092069
C13	H28	1.090892
C14	C16	1.521945
C15	H30	1.090040
C15	H31	1.089693
C15	H29	1.090825
C16	H33	1.088746
C16	H32	1.089863
C17	H34	1.095015
C17	H35	1.096696
C17	C18	1.510332
C18	H37	1.090960
C18	H36	1.090347
C18	H38	1.089722

Solvation input


CPCM Dielectric	-0.03284765Eh
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	-1211.04201743	Eh
Nuclear Repulsion	1539.93338957	Eh
Electronic Energy	-2750.97540700	Eh
One Electron Energy	-4715.20800140	Eh
Two Electron Energy	1964.23259440	Eh
Potential Energy	-2417.97292154	Eh
Kinetic Energy	1206.93090411	Eh
Virial Ratio	2.00340625
Dispersion correction	-0.020702737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.25692	10.34943	1.09251
y	19.16543	-17.41492	1.75050
z	5.83534	-5.18895	0.64639
μ [Debye]			5.49620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04201743	Eh
Final Single Point Energy	-1211.06272017
CPCM Dielectric	-0.03284765	Eh
Nuclear Repulsion	1539.93338957	Eh
Dispersion correction	-0.020702737	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License