pretilachlor_CONF782_gas

Title:	pretilachlor_CONF782_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366485
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_CONF782_gas
Cl	-2.739632	-2.315315	1.397896
O	3.221310	-0.078787	-1.089959
O	0.772913	-2.417235	1.673078
N	-0.055032	-0.741717	0.400265
C	-1.012442	0.294803	0.203837
C	-1.942407	0.170361	-0.837446
C	-1.001740	1.426557	1.032105
C	1.067093	-0.827727	-0.522408
C	-1.987092	-1.019344	-1.760069
C	-0.016177	1.615343	2.160265
C	2.244189	0.034128	-0.098049
C	-2.866425	1.190332	-1.026795
C	-1.959783	2.412849	0.818008
C	-0.112185	-1.625336	1.436674
C	-2.884148	2.301392	-0.203489
C	-1.570742	-0.676594	-3.189699
C	0.784086	2.911818	2.056750
C	4.336475	0.745679	-0.883684
C	-1.367540	-1.607291	2.295488
C	5.303642	0.577359	-2.038246
C	4.702831	0.945074	-3.387572
H	1.382081	-1.867238	-0.607157
H	0.729000	-0.501355	-1.505842
H	-3.008195	-1.407868	-1.769098
H	-1.370514	-1.830953	-1.377004
H	-0.558045	1.610540	3.111634
H	0.680381	0.779710	2.212385
H	1.918258	1.079325	0.012351
H	2.621145	-0.297580	0.879952
H	-3.597516	1.099727	-1.821439
H	-1.981393	3.282928	1.462789
H	-3.622034	3.078182	-0.354727
H	-1.603089	-1.562978	-3.823365
H	-0.557688	-0.276041	-3.231585
H	-2.230552	0.070005	-3.632226
H	0.145367	3.793419	2.094932
H	1.345788	2.955748	1.123606
H	1.495086	2.987595	2.879318
H	4.026386	1.800596	-0.810698
H	4.835057	0.496511	0.064531
H	-1.665113	-0.611221	2.616033
H	-1.185917	-2.229726	3.167570
H	6.175067	1.204622	-1.834463
H	5.665750	-0.453307	-2.057002
H	3.865458	0.297455	-3.639701
H	5.443177	0.855352	-4.182526
H	4.339325	1.974054	-3.391171

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	1.785947
O2	C18	1.402101
O2	C11	1.396925
O3	C14	1.210946
N4	C14	1.363155
N4	C5	1.424637
N4	C8	1.455296
C5	C7	1.402501
C5	C6	1.401639
C6	C12	1.389246
C6	C9	1.506197
C7	C10	1.509874
C7	C13	1.391566
C8	H22	1.089487
C8	C11	1.519352
C8	H23	1.089939
C9	H24	1.092558
C9	C16	1.527962
C9	H25	1.088860
C10	C17	1.527083
C10	H27	1.089124
C10	H26	1.094873
C11	H29	1.099369
C11	H28	1.100389
C12	C15	1.382968
C12	H30	1.083588
C13	C15	1.382147
C13	H31	1.083165
C14	C19	1.521119
C15	H32	1.082013
C16	H34	1.090172
C16	H33	1.090071
C16	H35	1.090224
C17	H38	1.089900
C17	H37	1.090044
C17	H36	1.089330
C18	H39	1.101967
C18	C20	1.515506
C18	H40	1.099900
C19	H42	1.086710
C19	H41	1.087867
C20	H44	1.092587
C20	C21	1.522126
C20	H43	1.092871
C21	H46	1.090006
C21	H47	1.091306
C21	H45	1.088197

Total SCF energy

	Value	Units
Total Energy	-1328.97304194	Eh
Nuclear Repulsion	1945.63511584	Eh
Electronic Energy	-3274.60815778	Eh
One Electron Energy	-5682.18839227	Eh
Two Electron Energy	2407.58023449	Eh
Potential Energy	-2653.27611440	Eh
Kinetic Energy	1324.30307247	Eh
Virial Ratio	2.00352636
Dispersion correction	-0.025749708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.83518	-25.00515	-0.16997
y	19.08200	-17.53885	1.54315
z	-15.57916	15.50934	-0.06981
μ [Debye]			3.95008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97304194	Eh
Final Single Point Energy	-1328.99879164
Nuclear Repulsion	1945.63511584	Eh
Dispersion correction	-0.025749708	Eh

Report data

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