pretilachlor_CONF190_gas

Title:	pretilachlor_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366601
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_CONF190_gas
Cl	-2.680499	-1.521751	2.255054
O	2.546056	0.209190	-0.902569
O	0.476258	-2.711885	1.537328
N	0.191991	-0.582866	0.840811
C	-0.631094	0.432161	0.272363
C	-0.868414	0.450379	-1.108888
C	-1.172327	1.411308	1.114544
C	1.561278	-0.254562	1.216499
C	-0.315640	-0.581909	-2.059993
C	-0.933333	1.440106	2.601713
C	2.613708	-0.650151	0.200809
C	-1.658614	1.470873	-1.627306
C	-1.959537	2.409110	0.551953
C	-0.249991	-1.842027	1.106115
C	-2.201415	2.444056	-0.808546
C	-1.390798	-1.318573	-2.856417
C	-0.070068	2.621174	3.040504
C	3.447420	-0.128077	-1.921740
C	-1.724859	-2.125001	0.870348
C	3.363746	0.894064	-3.037351
C	4.326034	0.567841	-4.170653
H	1.617147	0.821395	1.382937
H	1.791878	-0.745501	2.162635
H	0.301877	-1.306248	-1.532369
H	0.359036	-0.078111	-2.756297
H	-1.901276	1.497667	3.105063
H	-0.484025	0.508920	2.943059
H	3.599950	-0.583800	0.686259
H	2.477730	-1.700104	-0.091466
H	-1.847066	1.506993	-2.693465
H	-2.395938	3.164141	1.195241
H	-2.815831	3.228048	-1.231570
H	-1.976234	-0.642478	-3.479519
H	-2.091298	-1.845353	-2.207198
H	-0.937245	-2.058274	-3.516400
H	0.074120	2.611947	4.121056
H	-0.528197	3.574669	2.776921
H	0.914732	2.596753	2.573380
H	4.477759	-0.165314	-1.532839
H	3.229742	-1.133222	-2.317322
H	-1.861771	-3.201872	0.818708
H	-2.127285	-1.659323	-0.024605
H	2.339793	0.932504	-3.418118
H	3.580563	1.885808	-2.633629
H	5.361231	0.551758	-3.825854
H	4.260266	1.306616	-4.968568
H	4.111684	-0.407759	-4.610012

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	1.787336
O2	C18	1.401754
O2	C11	1.400174
O3	C14	1.212450
N4	C8	1.457351
N4	C5	1.425090
N4	C14	1.360596
C5	C6	1.401609
C5	C7	1.400332
C6	C12	1.390892
C6	C9	1.508568
C7	C10	1.506526
C7	C13	1.389898
C8	C11	1.515165
C8	H23	1.090583
C8	H22	1.090186
C9	C16	1.527393
C9	H24	1.088293
C9	H25	1.092630
C10	C17	1.527313
C10	H27	1.088808
C10	H26	1.092515
C11	H28	1.101244
C11	H29	1.098324
C12	H30	1.083288
C12	C15	1.382782
C13	C15	1.382275
C13	H31	1.083668
C14	C19	1.520163
C15	H32	1.082174
C16	H35	1.090158
C16	H33	1.089998
C16	H34	1.090726
C17	H36	1.090169
C17	H38	1.090244
C17	H37	1.090188
C18	C20	1.515375
C18	H40	1.101901
C18	H39	1.101921
C19	H42	1.086160
C19	H41	1.086767
C20	H43	1.093134
C20	C21	1.522102
C20	H44	1.092500
C21	H46	1.089395
C21	H45	1.091228
C21	H47	1.091228

Total SCF energy

	Value	Units
Total Energy	-1328.97320278	Eh
Nuclear Repulsion	1980.17068849	Eh
Electronic Energy	-3309.14389127	Eh
One Electron Energy	-5751.52766280	Eh
Two Electron Energy	2442.38377153	Eh
Potential Energy	-2653.27381336	Eh
Kinetic Energy	1324.30061058	Eh
Virial Ratio	2.00352835
Dispersion correction	-0.027199453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.86702	-21.55447	0.31256
y	10.60478	-9.74600	0.85879
z	-21.14358	20.13268	-1.01090
μ [Debye]			3.46387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97320278	Eh
Final Single Point Energy	-1329.00040223
Nuclear Repulsion	1980.17068849	Eh
Dispersion correction	-0.027199453	Eh

Report data

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