pretilachlor_CONF604_gas

Title:	pretilachlor_CONF604_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366526
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_CONF604_gas
Cl	-2.548610	-1.361954	2.386465
O	2.626577	0.129893	-0.995204
O	0.586443	-2.562556	1.654924
N	0.286178	-0.477860	0.840928
C	-0.548346	0.506143	0.236052
C	-0.822604	0.443950	-1.134907
C	-1.050062	1.542740	1.037874
C	1.660861	-0.124282	1.172959
C	-0.306608	-0.648798	-2.037247
C	-0.729742	1.621414	2.510381
C	2.702431	-0.615877	0.187910
C	-1.611211	1.445775	-1.692973
C	-1.831575	2.520329	0.435484
C	-0.148587	-1.719330	1.187343
C	-2.109859	2.475641	-0.919693
C	-1.410057	-1.421552	-2.757253
C	-1.835958	2.209601	3.376972
C	3.512678	-0.319644	-1.984234
C	-1.628243	-2.014722	1.000122
C	3.417962	0.572946	-3.205411
C	4.361047	0.114403	-4.308676
H	1.722405	0.962205	1.242868
H	1.899639	-0.529641	2.157150
H	0.322843	-1.345082	-1.486715
H	0.349653	-0.192629	-2.782085
H	-0.492267	0.627134	2.886494
H	0.181531	2.214713	2.643173
H	3.692661	-0.502712	0.656297
H	2.564771	-1.688983	0.000763
H	-1.827481	1.422414	-2.754172
H	-2.233932	3.329476	1.029950
H	-2.717306	3.248333	-1.372552
H	-2.086948	-1.914907	-2.059074
H	-0.980941	-2.193912	-3.395719
H	-2.016847	-0.775628	-3.391242
H	-2.009750	3.267098	3.178956
H	-1.570845	2.122590	4.430251
H	-2.775202	1.678854	3.223815
H	4.548216	-0.319035	-1.607898
H	3.286990	-1.360854	-2.264952
H	-1.763324	-3.092955	0.994425
H	-2.056773	-1.584669	0.099819
H	2.388695	0.575776	-3.573073
H	3.647124	1.601771	-2.918573
H	4.289654	0.760435	-5.182859
H	4.132798	-0.901732	-4.634437
H	5.400872	0.126847	-3.978212

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	1.787492
O2	C11	1.400602
O2	C18	1.401941
O3	C14	1.212407
N4	C14	1.360247
N4	C8	1.457743
N4	C5	1.424980
C5	C6	1.399505
C5	C7	1.403271
C6	C9	1.508167
C6	C12	1.391759
C7	C10	1.508997
C7	C13	1.388998
C8	H22	1.090472
C8	C11	1.515538
C8	H23	1.090854
C9	H24	1.088166
C9	H25	1.092498
C9	C16	1.527468
C10	C17	1.523371
C10	H26	1.089242
C10	H27	1.095471
C11	H28	1.101248
C11	H29	1.097967
C12	H30	1.083264
C12	C15	1.381027
C13	C15	1.384176
C13	H31	1.081665
C14	C19	1.520424
C15	H32	1.082186
C16	H34	1.090101
C16	H35	1.089658
C16	H33	1.090429
C17	H37	1.089611
C17	H36	1.089823
C17	H38	1.089646
C18	H39	1.101802
C18	H40	1.101751
C18	C20	1.515573
C19	H42	1.085877
C19	H41	1.086676
C20	H44	1.092370
C20	H43	1.092966
C20	C21	1.522125
C21	H45	1.089335
C21	H47	1.091145
C21	H46	1.091214

Total SCF energy

	Value	Units
Total Energy	-1328.97311513	Eh
Nuclear Repulsion	1976.36548279	Eh
Electronic Energy	-3305.33859792	Eh
One Electron Energy	-5743.92325801	Eh
Two Electron Energy	2438.58466008	Eh
Potential Energy	-2653.27171886	Eh
Kinetic Energy	1324.29860373	Eh
Virial Ratio	2.00352980
Dispersion correction	-0.026999954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.34154	-18.03950	0.30204
y	7.66188	-6.89770	0.76418
z	-21.25902	20.21280	-1.04622
μ [Debye]			3.38143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97311513	Eh
Final Single Point Energy	-1329.00011508
Nuclear Repulsion	1976.36548279	Eh
Dispersion correction	-0.026999954	Eh

Report data

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