pretilachlor_CONF265_gas

Title:	pretilachlor_CONF265_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366586
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_CONF265_gas
Cl	-2.740201	-2.176060	1.492157
O	2.403074	0.653411	-0.819645
O	0.639106	-2.749339	1.270779
N	0.018696	-0.907246	0.118102
C	-0.761618	0.281487	0.017742
C	-1.852472	0.301620	-0.860166
C	-0.417901	1.411178	0.773304
C	0.957803	-1.225828	-0.948702
C	-2.253970	-0.882233	-1.701002
C	0.742452	1.445743	1.736864
C	2.375249	-0.743490	-0.717970
C	-2.595275	1.471549	-0.970225
C	-1.189038	2.559417	0.628806
C	-0.087646	-1.786483	1.151589
C	-2.268393	2.595290	-0.234938
C	-2.021910	-0.653638	-3.193412
C	0.341186	1.788368	3.170403
C	3.634717	1.242121	-0.490518
C	-1.205024	-1.546314	2.154108
C	4.744977	0.979262	-1.500651
C	4.365551	1.366350	-2.922084
H	0.977131	-2.307277	-1.084779
H	0.582915	-0.785404	-1.872940
H	-3.314443	-1.082064	-1.530478
H	-1.734098	-1.783426	-1.379647
H	1.282524	0.500908	1.732211
H	1.457295	2.192496	1.383468
H	2.736724	-1.085757	0.261858
H	3.015144	-1.218577	-1.475817
H	-3.449939	1.494734	-1.636102
H	-0.932790	3.445040	1.197581
H	-2.855717	3.498920	-0.332096
H	-2.324879	-1.528310	-3.769268
H	-0.972027	-0.458123	-3.413114
H	-2.591604	0.198940	-3.563416
H	-0.354859	1.058645	3.585357
H	-0.137535	2.764774	3.239846
H	1.217884	1.807947	3.817975
H	3.443990	2.317326	-0.436811
H	3.963102	0.921987	0.509995
H	-1.365958	-0.500377	2.398059
H	-0.979824	-2.105418	3.058281
H	5.619846	1.550966	-1.178353
H	5.053217	-0.069572	-1.468127
H	4.079985	2.417763	-2.983067
H	3.522294	0.780667	-3.286795
H	5.197882	1.209972	-3.607960

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	1.786485
O2	C11	1.400873
O2	C18	1.404225
O3	C14	1.212215
N4	C8	1.456533
N4	C14	1.361052
N4	C5	1.425499
C5	C7	1.401862
C5	C6	1.400389
C6	C12	1.390181
C6	C9	1.506557
C7	C13	1.390678
C7	C10	1.508662
C8	C11	1.514939
C8	H23	1.090289
C8	H22	1.090148
C9	H25	1.088892
C9	C16	1.527545
C9	H24	1.092526
C10	C17	1.527560
C10	H27	1.092488
C10	H26	1.088307
C11	H28	1.099033
C11	H29	1.099775
C12	C15	1.382133
C12	H30	1.083688
C13	H31	1.083280
C13	C15	1.382877
C14	C19	1.520283
C15	H32	1.082098
C16	H35	1.090112
C16	H34	1.090298
C16	H33	1.090161
C17	H38	1.090107
C17	H37	1.089663
C17	H36	1.090487
C18	H40	1.100613
C18	H39	1.093310
C18	C20	1.523857
C19	H42	1.086665
C19	H41	1.086000
C20	H43	1.093671
C20	C21	1.521273
C20	H44	1.093674
C21	H45	1.091209
C21	H47	1.089796
C21	H46	1.089551

Total SCF energy

	Value	Units
Total Energy	-1328.97149122	Eh
Nuclear Repulsion	1987.68563291	Eh
Electronic Energy	-3316.65712413	Eh
One Electron Energy	-5766.62496384	Eh
Two Electron Energy	2449.96783971	Eh
Potential Energy	-2653.27663046	Eh
Kinetic Energy	1324.30513924	Eh
Virial Ratio	2.00352362
Dispersion correction	-0.027633976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.31400	-22.83052	0.48348
y	15.79902	-14.56237	1.23664
z	-13.31409	12.98112	-0.33297
μ [Debye]			3.47949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97149122	Eh
Final Single Point Energy	-1328.99912519
Nuclear Repulsion	1987.68563291	Eh
Dispersion correction	-0.027633976	Eh

Report data

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