pretilachlor_CONF1708_gas

Title:	pretilachlor_CONF1708_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366620
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_CONF1708_gas
Cl	-2.041254	-2.823178	1.142738
O	3.322461	-0.207394	-1.055904
O	0.831764	-1.645256	2.059434
N	0.091955	-0.020780	0.675498
C	-0.963790	0.818848	0.211079
C	-1.691935	0.474047	-0.935676
C	-1.218204	2.008326	0.906482
C	1.458648	0.313456	0.285977
C	-1.404432	-0.776757	-1.728830
C	-0.467629	2.398609	2.153902
C	2.018626	-0.627567	-0.770612
C	-2.692956	1.344400	-1.358518
C	-2.224509	2.847856	0.445243
C	-0.088732	-1.017175	1.587626
C	-2.960546	2.518523	-0.678319
C	-2.640601	-1.515901	-2.228126
C	-1.217494	2.032422	3.433662
C	3.977435	-1.025504	-1.988983
C	-1.520051	-1.339760	1.992711
C	5.341270	-0.445128	-2.304602
C	5.280675	0.934163	-2.945641
H	1.455903	1.332824	-0.100627
H	2.106482	0.289916	1.163969
H	-0.808683	-1.466281	-1.134047
H	-0.779456	-0.505802	-2.586221
H	0.525892	1.951455	2.177122
H	-0.310059	3.479458	2.137610
H	2.002916	-1.659335	-0.395524
H	1.392723	-0.596458	-1.673530
H	-3.272725	1.103294	-2.239700
H	-2.427623	3.771896	0.973769
H	-3.740345	3.181398	-1.029727
H	-3.209568	-0.940143	-2.957660
H	-3.305431	-1.770583	-1.403955
H	-2.345756	-2.445162	-2.714823
H	-1.341963	0.954632	3.537840
H	-2.210972	2.480780	3.452737
H	-0.674994	2.382021	4.312053
H	4.086341	-2.047464	-1.596306
H	3.386257	-1.105874	-2.915668
H	-2.245041	-0.563013	1.767958
H	-1.533534	-1.556908	3.058580
H	5.937538	-0.409456	-1.389255
H	5.849993	-1.144020	-2.974005
H	4.716055	0.911209	-3.879910
H	6.280198	1.302489	-3.177226
H	4.803910	1.658934	-2.287912

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	1.787354
O2	C11	1.399258
O2	C18	1.403186
O3	C14	1.210125
N4	C8	1.459894
N4	C14	1.362875
N4	C5	1.426625
C5	C6	1.401474
C5	C7	1.401132
C6	C12	1.392247
C6	C9	1.508729
C7	C13	1.389317
C7	C10	1.507229
C8	H23	1.091381
C8	H22	1.090221
C8	C11	1.521670
C9	H25	1.095048
C9	C16	1.524383
C9	H24	1.088176
C10	H27	1.092396
C10	H26	1.089757
C10	C17	1.527801
C11	H28	1.097945
C11	H29	1.099083
C12	C15	1.383055
C12	H30	1.082010
C13	H31	1.083718
C13	C15	1.382969
C14	C19	1.522113
C15	H32	1.082117
C16	H34	1.089091
C16	H35	1.089648
C16	H33	1.089697
C17	H38	1.089998
C17	H36	1.089944
C17	H37	1.090132
C18	H39	1.100208
C18	C20	1.515420
C18	H40	1.102132
C19	H42	1.087847
C19	H41	1.086030
C20	H44	1.093320
C20	H43	1.093009
C20	C21	1.522185
C21	H47	1.088671
C21	H46	1.090111
C21	H45	1.091871

Total SCF energy

	Value	Units
Total Energy	-1328.97221145	Eh
Nuclear Repulsion	1929.24495283	Eh
Electronic Energy	-3258.21716428	Eh
One Electron Energy	-5649.41423609	Eh
Two Electron Energy	2391.19707181	Eh
Potential Energy	-2653.26371265	Eh
Kinetic Energy	1324.29150121	Eh
Virial Ratio	2.00353450
Dispersion correction	-0.025601069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.42704	-17.05555	-0.62850
y	12.85324	-11.69338	1.15987
z	-13.16980	12.55415	-0.61565
μ [Debye]			3.70033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97221145	Eh
Final Single Point Energy	-1328.99781252
Nuclear Repulsion	1929.24495283	Eh
Dispersion correction	-0.025601069	Eh

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