butralin_CONF14_gas

Title:	butralin_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378587
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_CONF14_gas
O	-0.393865	3.534315	0.551998
O	1.265182	-2.554887	1.300550
O	1.411561	2.694767	1.306395
O	0.497876	-3.193715	-0.595019
N	2.010634	0.198633	0.711371
N	0.313496	2.587091	0.788980
N	0.662139	-2.369604	0.272888
C	-3.568632	-0.103746	-0.722136
C	-2.106757	0.010192	-0.311891
C	-4.283534	-1.089823	0.210505
C	-3.648824	-0.612792	-2.166985
C	-4.286619	1.242459	-0.641840
C	3.099695	-0.524921	0.062599
C	0.692803	0.132098	0.443139
C	-1.513846	1.186743	0.091838
C	-1.290947	-1.119261	-0.303836
C	-0.169126	1.264203	0.449691
C	0.024009	-1.069778	0.096498
C	3.731081	0.347218	-1.026602
C	4.121563	-0.948215	1.106617
C	2.766502	0.743040	-2.134562
H	2.714151	-1.411967	-0.437401
H	-3.851825	-2.090614	0.164638
H	-4.236612	-0.756638	1.248042
H	-5.335699	-1.180242	-0.065270
H	-3.185570	-1.593244	-2.286075
H	-4.689942	-0.706899	-2.480905
H	-3.152257	0.072889	-2.854692
H	-5.326933	1.123835	-0.946552
H	-4.292746	1.645941	0.372254
H	-3.840913	1.987662	-1.302957
H	-2.088880	2.099182	0.125802
H	-1.701829	-2.083907	-0.571967
H	2.289777	1.093674	1.086974
H	4.569174	-0.211301	-1.452378
H	4.167259	1.241868	-0.570161
H	4.937152	-1.502372	0.642602
H	4.555838	-0.076466	1.600486
H	3.668388	-1.579163	1.867555
H	3.287041	1.273848	-2.931077
H	2.289881	-0.131623	-2.580958
H	1.976049	1.402103	-1.775962

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	1.205717
O2	N7	1.205852
O3	N6	1.218630
O4	N7	1.208058
N5	H34	1.009998
N5	C14	1.346497
N5	C13	1.459620
N6	C17	1.448473
N7	C18	1.458722
C8	C9	1.522617
C8	C12	1.527816
C8	C11	1.533997
C8	C10	1.534031
C9	C15	1.377974
C9	C16	1.393296
C10	H25	1.091457
C10	H23	1.090898
C10	H24	1.090732
C11	H26	1.090905
C11	H27	1.091480
C11	H28	1.090724
C12	H31	1.091356
C12	H29	1.090493
C12	H30	1.091431
C13	H22	1.088804
C13	C20	1.520975
C13	C19	1.531546
C14	C17	1.422894
C14	C18	1.418433
C15	H32	1.079056
C15	C17	1.393675
C16	H33	1.082248
C16	C18	1.375436
C19	H36	1.094983
C19	C21	1.521402
C19	H35	1.093448
C20	H38	1.091993
C20	H37	1.089764
C20	H39	1.087423
C21	H40	1.089566
C21	H42	1.089850
C21	H41	1.091546

Total SCF energy

	Value	Units
Total Energy	-1011.21349690	Eh
Nuclear Repulsion	1826.38409074	Eh
Electronic Energy	-2837.59758764	Eh
One Electron Energy	-5003.90228454	Eh
Two Electron Energy	2166.30469690	Eh
Potential Energy	-2018.25515472	Eh
Kinetic Energy	1007.04165782	Eh
Virial Ratio	2.00414267
Dispersion correction	-0.022017476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.85993	6.29781	-0.56212
y	-1.66381	1.54116	-0.12264
z	-11.91165	11.17889	-0.73276
μ [Debye]			2.36804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.2134969	Eh
Final Single Point Energy	-1011.23551438
Nuclear Repulsion	1826.38409074	Eh
Dispersion correction	-0.022017476	Eh

Report data

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