pretilachlor_CONF698_gas

Title:	pretilachlor_CONF698_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366505
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_CONF698_gas
Cl	-1.924581	-2.656343	1.322010
O	2.958757	-0.519379	-1.918330
O	1.192547	-1.466056	1.708071
N	0.066402	-0.041976	0.364633
C	-1.093067	0.762017	0.149941
C	-2.070494	0.363103	-0.766659
C	-1.218747	1.960070	0.867442
C	1.295737	0.276222	-0.355895
C	-1.927278	-0.839835	-1.657653
C	-0.169072	2.443047	1.836052
C	1.733749	-0.831973	-1.315354
C	-3.211018	1.151262	-0.898924
C	-2.367138	2.722661	0.694915
C	0.151502	-0.932228	1.393822
C	-3.367390	2.315251	-0.171057
C	-1.619042	-0.432896	-3.098112
C	-0.479208	2.091947	3.290022
C	4.091663	-0.869112	-1.158903
C	-1.135660	-1.272847	2.130597
C	5.338339	-0.464246	-1.919531
C	5.431432	1.033815	-2.173454
H	1.124134	1.194947	-0.916932
H	2.093750	0.477327	0.363494
H	-2.855812	-1.414279	-1.633993
H	-1.154850	-1.511137	-1.287555
H	0.816904	2.058654	1.575016
H	-0.097822	3.529466	1.746171
H	1.779407	-1.790929	-0.786868
H	1.000188	-0.934407	-2.117824
H	-3.985951	0.841495	-1.590186
H	-2.475578	3.648040	1.248399
H	-4.261697	2.913278	-0.287507
H	-0.701241	0.153004	-3.160498
H	-2.418383	0.175408	-3.522113
H	-1.498337	-1.311158	-3.732646
H	-1.465181	2.453230	3.583556
H	0.254548	2.540061	3.959736
H	-0.456304	1.016511	3.464281
H	4.086954	-0.377737	-0.175366
H	4.102632	-1.951172	-0.966093
H	-1.859463	-0.463496	2.169672
H	-0.877732	-1.586533	3.139004
H	6.202938	-0.797816	-1.339610
H	5.375102	-1.008709	-2.866591
H	4.601996	1.385481	-2.784772
H	6.356568	1.286866	-2.691243
H	5.415316	1.594705	-1.236963

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	1.786133
O2	C11	1.400693
O2	C18	1.408019
O3	C14	1.211404
N4	C8	1.460026
N4	C14	1.363459
N4	C5	1.427188
C5	C6	1.398089
C5	C7	1.402118
C6	C12	1.392653
C6	C9	1.503809
C7	C10	1.507743
C7	C13	1.389285
C8	H23	1.093064
C8	H22	1.090076
C8	C11	1.529873
C9	H24	1.092118
C9	C16	1.528244
C9	H25	1.088239
C10	H27	1.092457
C10	H26	1.089975
C10	C17	1.527575
C11	H28	1.095892
C11	H29	1.092045
C12	C15	1.381707
C12	H30	1.083660
C13	H31	1.083711
C13	C15	1.384339
C14	C19	1.521724
C15	H32	1.082119
C16	H33	1.090656
C16	H35	1.090205
C16	H34	1.090301
C17	H38	1.089703
C17	H36	1.090335
C17	H37	1.089826
C18	H39	1.099462
C18	H40	1.099159
C18	C20	1.515478
C19	H42	1.087111
C19	H41	1.086493
C20	H43	1.093210
C20	H44	1.093030
C20	C21	1.522278
C21	H47	1.091729
C21	H46	1.089962
C21	H45	1.088734

Total SCF energy

	Value	Units
Total Energy	-1328.97105399	Eh
Nuclear Repulsion	1946.76872157	Eh
Electronic Energy	-3275.73977556	Eh
One Electron Energy	-5684.49796267	Eh
Two Electron Energy	2408.75818711	Eh
Potential Energy	-2653.26906841	Eh
Kinetic Energy	1324.29801442	Eh
Virial Ratio	2.00352869
Dispersion correction	-0.026547945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.75367	-20.39739	-0.64372
y	14.94384	-13.77251	1.17132
z	-11.07476	11.08789	0.01313
μ [Debye]			3.39742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97105399	Eh
Final Single Point Energy	-1328.99760194
Nuclear Repulsion	1946.76872157	Eh
Dispersion correction	-0.026547945	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License