acetochlor_CONF10_water

Title:	acetochlor_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369131
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_CONF10_water
Cl	1.516485	-1.732834	-2.301252
O	-2.513636	0.480250	1.170599
O	-1.598850	-2.071821	-1.069856
N	-0.644262	-0.239116	-0.135631
C	0.538202	0.447480	0.283406
C	1.156783	1.333311	-0.603761
C	1.033917	0.236795	1.577747
C	0.626434	1.633434	-1.981162
C	-1.898123	0.498994	-0.082535
C	2.310760	1.990615	-0.180031
C	2.188966	0.910957	1.957669
C	2.826669	1.780433	1.085205
C	0.363012	-0.692657	2.545805
C	-0.607125	-1.489072	-0.659459
C	0.089670	3.058382	-2.097405
C	0.745527	-2.172568	-0.745280
C	-3.173660	-0.733378	1.501034
C	-3.914004	-0.541077	2.802338
H	1.435725	1.499804	-2.702205
H	-0.151607	0.927160	-2.268687
H	-2.562068	0.123168	-0.864626
H	-1.679189	1.543710	-0.294707
H	2.810351	2.670695	-0.859754
H	2.592801	0.749878	2.949410
H	3.728767	2.292024	1.394975
H	0.977789	-0.822087	3.434963
H	-0.601974	-0.302666	2.869440
H	0.184234	-1.683704	2.126088
H	-0.729292	3.238931	-1.400372
H	-0.285218	3.244032	-3.104388
H	0.866419	3.796012	-1.893381
H	0.593318	-3.248549	-0.745789
H	1.436123	-1.910119	0.049837
H	-3.872729	-1.007641	0.702064
H	-2.455355	-1.553645	1.604306
H	-3.232872	-0.298880	3.619260
H	-4.659224	0.251616	2.728430
H	-4.432636	-1.462547	3.065965

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	1.791310
O2	C9	1.396264
O2	C17	1.420462
O3	C14	1.221286
N4	C9	1.455951
N4	C14	1.355789
N4	C5	1.430114
C5	C7	1.401942
C5	C6	1.398000
C6	C10	1.394008
C6	C8	1.506180
C7	C11	1.390314
C7	C13	1.500377
C8	H19	1.092114
C8	H20	1.089423
C8	C15	1.527123
C9	H21	1.092582
C9	H22	1.088293
C10	C12	1.382447
C10	H23	1.083570
C11	C12	1.387028
C11	H24	1.082857
C12	H25	1.082342
C13	H28	1.091008
C13	H26	1.088717
C13	H27	1.089968
C14	C16	1.517959
C15	H30	1.090423
C15	H29	1.090482
C15	H31	1.090442
C16	H33	1.085363
C16	H32	1.086694
C17	H35	1.095201
C17	H34	1.096481
C17	C18	1.509464
C18	H36	1.090854
C18	H38	1.089764
C18	H37	1.090494

Solvation input


CPCM Dielectric	-0.02938124Eh
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	-1211.04024824	Eh
Nuclear Repulsion	1561.59938706	Eh
Electronic Energy	-2772.63963529	Eh
One Electron Energy	-4758.88891031	Eh
Two Electron Energy	1986.24927501	Eh
Potential Energy	-2417.97570242	Eh
Kinetic Energy	1206.93545418	Eh
Virial Ratio	2.00340101
Dispersion correction	-0.021713840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.27631	12.11722	0.84091
y	10.29887	-9.67483	0.62404
z	13.27586	-12.14209	1.13377
μ [Debye]			3.92293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04024824	Eh
Final Single Point Energy	-1211.06196208
CPCM Dielectric	-0.02938124	Eh
Nuclear Repulsion	1561.59938706	Eh
Dispersion correction	-0.021713840	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License