butralin_CONF18_gas

Title:	butralin_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/279711
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21N3O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
butralin_CONF18_gas
O	-0.310563	3.460135	0.366099
O	0.313490	-3.301184	-0.626443
O	1.460436	2.578748	1.158337
O	1.198085	-2.664466	1.218504
N	1.985122	0.055536	0.513624
N	0.358447	2.497656	0.646812
N	0.544657	-2.474121	0.223315
C	-3.711961	-0.046182	-0.424683
C	-2.208974	-0.045742	-0.175344
C	-4.237025	-1.449277	-0.726491
C	-4.029391	0.858760	-1.621753
C	-4.432006	0.480399	0.823367
C	2.993751	-0.690076	-0.233668
C	0.647568	0.022940	0.336727
C	-1.548287	1.129501	0.133487
C	-1.426522	-1.191602	-0.212102
C	-0.182442	1.180523	0.374206
C	-0.075259	-1.161780	0.071402
C	3.543735	0.153929	-1.393686
C	4.081275	-1.172555	0.714590
C	4.294225	1.418035	-0.998186
H	2.533617	-1.559016	-0.700809
H	-5.312488	-1.408964	-0.901944
H	-3.781566	-1.877891	-1.621238
H	-4.073996	-2.138330	0.104251
H	-5.104068	0.875639	-1.812055
H	-3.714125	1.889298	-1.453315
H	-3.533982	0.504829	-2.526737
H	-5.512318	0.480446	0.667489
H	-4.219913	-0.140755	1.694548
H	-4.140306	1.502726	1.066811
H	-2.100235	2.057401	0.183749
H	-1.874931	-2.152759	-0.419723
H	2.316321	0.930650	0.889680
H	2.714305	0.412480	-2.057807
H	4.206539	-0.490415	-1.978145
H	4.546156	-0.341344	1.246436
H	3.673900	-1.855605	1.456112
H	4.865655	-1.691964	0.163538
H	5.168489	1.202138	-0.383940
H	4.649175	1.938226	-1.887352
H	3.667069	2.124421	-0.452907

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	1.205297
O2	N7	1.208123
O3	N6	1.217626
O4	N7	1.205654
N5	C13	1.460039
N5	C14	1.349595
N5	H34	1.008432
N6	C17	1.449729
N7	C18	1.459319
C8	C12	1.534073
C8	C11	1.533838
C8	C10	1.528220
C8	C9	1.523529
C9	C16	1.388012
C9	C15	1.383141
C10	H24	1.091662
C10	H25	1.091561
C10	H23	1.090426
C11	H26	1.091527
C11	H27	1.090767
C11	H28	1.090731
C12	H29	1.091500
C12	H30	1.090767
C12	H31	1.090645
C13	C19	1.536382
C13	C20	1.521410
C13	H22	1.088577
C14	C17	1.424893
C14	C18	1.412954
C15	C17	1.387833
C15	H32	1.080820
C16	C18	1.381005
C16	H33	1.080740
C19	C21	1.522373
C19	H36	1.093655
C19	H35	1.093554
C20	H37	1.090819
C20	H39	1.090273
C20	H38	1.087367
C21	H42	1.090704
C21	H40	1.090068
C21	H41	1.089589

Total SCF energy

	Value	Units
Total Energy	-1011.21170493	Eh
Nuclear Repulsion	1812.12066935	Eh
Electronic Energy	-2823.33237428	Eh
One Electron Energy	-4975.39583025	Eh
Two Electron Energy	2152.06345597	Eh
Potential Energy	-2018.24373924	Eh
Kinetic Energy	1007.03203432	Eh
Virial Ratio	2.00415048
Dispersion correction	-0.021544571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.82165	4.16647	-0.65519
y	0.48904	-0.51996	-0.03092
z	-8.44169	7.81399	-0.62770
μ [Debye]			2.30763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.21170493	Eh
Nuclear Repulsion	1812.12066935	Eh
Dispersion correction	-0.021544571	Eh

Report data

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