pretilachlor_CONF1111_gas

Title:	pretilachlor_CONF1111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366668
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_CONF1111_gas
Cl	-3.130098	-1.910686	0.985472
O	2.640272	0.225033	-0.339889
O	-0.013394	-3.189997	1.412542
N	0.134713	-1.204973	0.348338
C	-0.369940	0.104154	0.102897
C	-1.192338	0.315983	-1.013212
C	0.001381	1.156754	0.948142
C	1.264725	-1.716671	-0.429019
C	-1.555658	-0.816124	-1.942387
C	0.890177	0.973635	2.151760
C	2.003877	-0.659600	-1.217692
C	-1.636104	1.608686	-1.268604
C	-0.472004	2.432312	0.657116
C	-0.438023	-2.070222	1.228743
C	-1.279535	2.659605	-0.441486
C	-2.937501	-0.709301	-2.574363
C	0.207644	1.328429	3.471986
C	2.922360	1.491315	-0.876356
C	-1.674590	-1.590279	1.972700
C	4.021448	1.498272	-1.928970
C	4.353228	2.917099	-2.369856
H	1.962954	-2.208639	0.250147
H	0.918026	-2.485742	-1.126663
H	-1.495870	-1.762824	-1.407452
H	-0.803430	-0.877674	-2.737571
H	1.276395	-0.042643	2.195850
H	1.768269	1.612218	2.029013
H	2.727344	-1.185652	-1.855892
H	1.324406	-0.124388	-1.895480
H	-2.270179	1.801510	-2.123455
H	-0.191158	3.261299	1.295863
H	-1.631803	3.659993	-0.657167
H	-3.706265	-0.593383	-1.811145
H	-3.160366	-1.614376	-3.138548
H	-3.020535	0.127108	-3.268075
H	-0.655853	0.693490	3.671023
H	-0.141801	2.360921	3.485778
H	0.900059	1.205741	4.304817
H	2.007989	1.944647	-1.289007
H	3.228477	2.113832	-0.030862
H	-1.673513	-0.529395	2.202792
H	-1.766282	-2.167695	2.888871
H	4.912323	1.013743	-1.521419
H	3.716899	0.910567	-2.799890
H	4.703722	3.522759	-1.532556
H	3.481879	3.418280	-2.794367
H	5.135636	2.924309	-3.127821

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	1.787675
O2	C11	1.399326
O2	C18	1.403866
O3	C14	1.211606
N4	C8	1.463915
N4	C14	1.360807
N4	C5	1.424335
C5	C7	1.400102
C5	C6	1.402465
C6	C12	1.390408
C6	C9	1.508984
C7	C10	1.507378
C7	C13	1.391344
C8	H22	1.091248
C8	C11	1.511870
C8	H23	1.094704
C9	H24	1.089023
C9	C16	1.523251
C9	H25	1.096336
C10	H26	1.088085
C10	H27	1.092658
C10	C17	1.527981
C11	H28	1.098833
C11	H29	1.098876
C12	C15	1.384087
C12	H30	1.081667
C13	C15	1.382279
C13	H31	1.083555
C14	C19	1.520827
C15	H32	1.082306
C16	H33	1.089466
C16	H34	1.089557
C16	H35	1.089822
C17	H38	1.089999
C17	H37	1.090111
C17	H36	1.090133
C18	H39	1.100847
C18	H40	1.093661
C18	C20	1.521854
C19	H41	1.085550
C19	H42	1.086824
C20	H43	1.092943
C20	C21	1.522343
C20	H44	1.093914
C21	H45	1.091211
C21	H47	1.089369
C21	H46	1.091165

Total SCF energy

	Value	Units
Total Energy	-1328.96876908	Eh
Nuclear Repulsion	2006.74482817	Eh
Electronic Energy	-3335.71359725	Eh
One Electron Energy	-5804.52207927	Eh
Two Electron Energy	2468.80848202	Eh
Potential Energy	-2653.26913506	Eh
Kinetic Energy	1324.30036598	Eh
Virial Ratio	2.00352518
Dispersion correction	-0.028786880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.70438	-20.21066	0.49372
y	19.01638	-17.40123	1.61515
z	-11.70602	10.97445	-0.73157
μ [Debye]			4.67833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96876908	Eh
Final Single Point Energy	-1328.99755596
Nuclear Repulsion	2006.74482817	Eh
Dispersion correction	-0.028786880	Eh

Report data

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