butralin_CONF5_gas

Title:	butralin_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378581
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_CONF5_gas
O	-0.347155	3.574940	-0.038023
O	0.468584	-3.265294	0.245575
O	1.498127	2.875797	0.760577
O	1.199516	-2.230266	1.974311
N	2.038368	0.299234	0.747970
N	0.373028	2.682808	0.334309
N	0.629162	-2.270333	0.912044
C	-3.534766	-0.207462	-0.638900
C	-2.078910	-0.033591	-0.229623
C	-4.227036	1.135614	-0.866466
C	-4.287439	-0.960449	0.465602
C	-3.594042	-1.010817	-1.944436
C	3.093890	-0.604569	0.291719
C	0.714706	0.200814	0.514707
C	-1.468984	1.192464	-0.073618
C	-1.287797	-1.148115	0.035102
C	-0.126019	1.323585	0.272370
C	0.023514	-1.033586	0.437188
C	2.956670	-0.960129	-1.194609
C	4.422005	0.070622	0.606171
C	2.947395	0.232949	-2.138909
H	3.076908	-1.529414	0.868897
H	-3.753170	1.713566	-1.661774
H	-5.263110	0.969063	-1.163127
H	-4.246355	1.748882	0.036262
H	-4.256203	-0.412511	1.408182
H	-5.334956	-1.094798	0.190052
H	-3.872986	-1.953143	0.646509
H	-4.630070	-1.159496	-2.254266
H	-3.074702	-0.490981	-2.750546
H	-3.141644	-1.998466	-1.843128
H	-2.028995	2.099551	-0.239195
H	-1.713197	-2.141348	-0.025431
H	2.336308	1.253212	0.883396
H	2.052701	-1.551996	-1.357909
H	3.783711	-1.629282	-1.446366
H	5.248332	-0.568416	0.298036
H	4.532459	1.027638	0.093772
H	4.521678	0.247631	1.676977
H	2.849011	-0.101689	-3.171152
H	2.111865	0.905000	-1.939746
H	3.864595	0.818447	-2.077262

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	1.205485
O2	N7	1.208269
O3	N6	1.218522
O4	N7	1.206367
N5	C14	1.347657
N5	H34	1.008555
N5	C13	1.462584
N6	C17	1.449266
N7	C18	1.456654
C8	C9	1.522253
C8	C10	1.528030
C8	C12	1.534053
C8	C11	1.534090
C9	C15	1.378245
C9	C16	1.392158
C10	H23	1.091372
C10	H24	1.090503
C10	H25	1.091508
C11	H26	1.090719
C11	H28	1.090844
C11	H27	1.091453
C12	H31	1.091044
C12	H29	1.091537
C12	H30	1.090760
C13	C20	1.522712
C13	H22	1.090303
C13	C19	1.534413
C14	C17	1.423433
C14	C18	1.416862
C15	C17	1.393002
C15	H32	1.078812
C16	C18	1.376345
C16	H33	1.082193
C19	H36	1.093226
C19	H35	1.092764
C19	C21	1.521586
C20	H39	1.089905
C20	H38	1.091161
C20	H37	1.089097
C21	H42	1.089892
C21	H41	1.090609
C21	H40	1.089581

Total SCF energy

	Value	Units
Total Energy	-1011.21237596	Eh
Nuclear Repulsion	1832.49891201	Eh
Electronic Energy	-2843.71128797	Eh
One Electron Energy	-5016.09308187	Eh
Two Electron Energy	2172.38179390	Eh
Potential Energy	-2018.25740090	Eh
Kinetic Energy	1007.04502494	Eh
Virial Ratio	2.00413820
Dispersion correction	-0.022270129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.66913	6.10603	-0.56311
y	-3.57380	3.29359	-0.28021
z	-13.41790	12.64922	-0.76868
μ [Debye]			2.52456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.21237596	Eh
Final Single Point Energy	-1011.23464609
Nuclear Repulsion	1832.49891201	Eh
Dispersion correction	-0.022270129	Eh

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