butralin_CONF12_gas

Title:	butralin_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378588
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
butralin_CONF12_gas
O	-0.586657	3.593028	0.277682
O	1.361438	-2.101824	-1.758846
O	1.337303	2.982131	-0.398989
O	0.443284	-3.192499	-0.157914
N	1.953756	0.422049	-0.370684
N	0.186185	2.740574	-0.081825
N	0.657018	-2.180686	-0.782527
C	-3.742053	-0.263261	0.226415
C	-2.247674	-0.046871	0.030406
C	-4.318895	-0.995433	-0.991610
C	-4.490045	1.059037	0.391467
C	-3.964978	-1.107617	1.487573
C	2.984970	-0.468751	0.161349
C	0.615288	0.278344	-0.315704
C	-1.653525	1.197160	0.011684
C	-1.397460	-1.132482	-0.160587
C	-0.281219	1.370740	-0.145302
C	-0.046207	-0.973370	-0.372086
C	4.304555	0.299074	0.069379
C	2.674297	-0.903395	1.590453
C	5.520303	-0.528553	0.455923
H	3.090079	-1.350208	-0.473354
H	-5.390385	-1.159493	-0.864536
H	-4.174504	-0.416940	-1.904928
H	-3.859713	-1.973317	-1.143639
H	-4.392509	1.700056	-0.486518
H	-5.553891	0.864728	0.531361
H	-4.147775	1.620009	1.262923
H	-5.030658	-1.280562	1.648071
H	-3.485077	-2.085114	1.420104
H	-3.569886	-0.606578	2.372278
H	-2.253611	2.084748	0.137910
H	-1.799589	-2.136831	-0.192071
H	2.236762	1.387448	-0.445377
H	4.249912	1.192143	0.701271
H	4.424798	0.649440	-0.959475
H	3.419990	-1.614030	1.944493
H	2.674753	-0.044402	2.263911
H	1.707507	-1.397541	1.682099
H	5.579121	-1.446279	-0.130999
H	6.436589	0.032892	0.277542
H	5.513517	-0.806255	1.509488

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	N6	1.205491
O2	N7	1.206493
O3	N6	1.218202
O4	N7	1.208135
N5	C13	1.462869
N5	C14	1.347283
N5	H34	1.008795
N6	C17	1.448772
N7	C18	1.456228
C8	C11	1.528138
C8	C9	1.522633
C8	C12	1.533999
C8	C10	1.533756
C9	C15	1.378759
C9	C16	1.392082
C10	H24	1.090712
C10	H25	1.090971
C10	H23	1.091400
C11	H28	1.091455
C11	H27	1.090456
C11	H26	1.091456
C12	H31	1.090798
C12	H29	1.091487
C12	H30	1.091035
C13	C19	1.529483
C13	H22	1.091266
C13	C20	1.525704
C14	C17	1.423408
C14	C18	1.416878
C15	C17	1.392120
C15	H32	1.078818
C16	C18	1.376929
C16	H33	1.082320
C19	H35	1.095375
C19	H36	1.093506
C19	C21	1.520666
C20	H37	1.089222
C20	H39	1.089616
C20	H38	1.091520
C21	H42	1.089570
C21	H40	1.090944
C21	H41	1.089321

Total SCF energy

	Value	Units
Total Energy	-1011.21275292	Eh
Nuclear Repulsion	1806.08506960	Eh
Electronic Energy	-2817.29782252	Eh
One Electron Energy	-4963.29999269	Eh
Two Electron Energy	2146.00217017	Eh
Potential Energy	-2018.25548587	Eh
Kinetic Energy	1007.04273295	Eh
Virial Ratio	2.00414086
Dispersion correction	-0.021118127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.21314	3.64103	-0.57212
y	-6.39555	6.09705	-0.29850
z	9.31017	-8.72534	0.58484
μ [Debye]			2.21363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.21275292	Eh
Final Single Point Energy	-1011.23387104
Nuclear Repulsion	1806.0850696	Eh
Dispersion correction	-0.021118127	Eh

Report data

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