pretilachlor_CONF1022_gas

Title:	pretilachlor_CONF1022_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366679
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF1022_gas
Cl	-1.387443	-2.419199	2.879132
O	2.668416	0.094394	-0.481874
O	0.025059	-3.092293	0.283667
N	-0.203364	-0.977006	-0.465044
C	-0.811977	0.312648	-0.409420
C	-1.696430	0.679459	-1.429228
C	-0.489250	1.198975	0.632739
C	0.824088	-1.211113	-1.477132
C	-2.160604	-0.280677	-2.494565
C	0.412392	0.773613	1.765534
C	2.262595	-1.146809	-0.982006
C	-2.228601	1.965066	-1.421734
C	-1.057088	2.468033	0.605179
C	-0.549094	-2.028797	0.330236
C	-1.909595	2.855496	-0.415632
C	-3.455921	-0.987079	-2.099413
C	0.887158	1.889052	2.684777
C	2.726117	1.142956	-1.415446
C	-1.757738	-1.844187	1.238577
C	3.442797	2.320842	-0.785925
C	4.878205	2.016182	-0.383375
H	0.673952	-2.201586	-1.911540
H	0.670160	-0.486750	-2.277797
H	-1.405265	-1.030122	-2.726638
H	-2.327376	0.274838	-3.420241
H	-0.100399	0.025023	2.376694
H	1.283846	0.269739	1.352011
H	2.405681	-1.872149	-0.181063
H	2.903844	-1.457033	-1.822207
H	-2.907249	2.261104	-2.213018
H	-0.826276	3.174742	1.390039
H	-2.328981	3.853087	-0.419475
H	-4.251242	-0.270683	-1.893715
H	-3.320727	-1.593218	-1.203759
H	-3.796535	-1.649119	-2.895633
H	1.573308	1.483943	3.427292
H	0.069134	2.361858	3.229310
H	1.422108	2.665974	2.136341
H	3.263859	0.820436	-2.321441
H	1.721009	1.455913	-1.729862
H	-2.563497	-2.467769	0.849426
H	-2.121730	-0.823361	1.308438
H	3.421969	3.144445	-1.504232
H	2.871053	2.660819	0.082150
H	4.922183	1.227035	0.365384
H	5.364576	2.897860	0.033582
H	5.468390	1.691613	-1.242318

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	C19	1.777408
O2	C18	1.405122
O2	C11	1.398359
O3	C14	1.209481
N4	C14	1.363182
N4	C5	1.427134
N4	C8	1.461091
C5	C7	1.405640
C5	C6	1.398862
C6	C12	1.391419
C6	C9	1.507402
C7	C13	1.390578
C7	C10	1.509011
C8	H23	1.090624
C8	H22	1.091919
C8	C11	1.522691
C9	H24	1.089065
C9	C16	1.527414
C9	H25	1.092376
C10	H27	1.088266
C10	C17	1.521386
C10	H26	1.094010
C11	H28	1.090001
C11	H29	1.101534
C12	C15	1.380895
C12	H30	1.083666
C13	C15	1.385262
C13	H31	1.081072
C14	C19	1.523150
C15	H32	1.082168
C16	H33	1.089986
C16	H34	1.089898
C16	H35	1.090083
C17	H38	1.091128
C17	H37	1.090516
C17	H36	1.089148
C18	H39	1.101822
C18	C20	1.515699
C18	H40	1.098654
C19	H42	1.086028
C19	H41	1.090661
C20	C21	1.521598
C20	H43	1.093033
C20	H44	1.093631
C21	H45	1.088727
C21	H46	1.089847
C21	H47	1.091534

Total SCF energy

	Value	Units
Total Energy	-1328.97085743	Eh
Nuclear Repulsion	1991.27757449	Eh
Electronic Energy	-3320.24843192	Eh
One Electron Energy	-5773.52055921	Eh
Two Electron Energy	2453.27212729	Eh
Potential Energy	-2653.26852769	Eh
Kinetic Energy	1324.29767027	Eh
Virial Ratio	2.00352880
Dispersion correction	-0.028031991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.60710	-14.04662	-0.43952
y	19.28550	-17.84141	1.44409
z	-15.00623	13.70220	-1.30404
μ [Debye]			5.07029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97085743	Eh
Final Single Point Energy	-1328.99888942
Nuclear Repulsion	1991.27757449	Eh
Dispersion correction	-0.028031991	Eh

Report data

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