butralin_CONF4_water

Title:	butralin_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378555
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_CONF4_water
O	-0.315149	3.487737	0.699282
O	1.170157	-2.675952	1.230460
O	1.475237	2.585137	1.402427
O	0.467176	-3.200519	-0.717444
N	2.012039	0.075441	0.774337
N	0.369279	2.506078	0.892471
N	0.609535	-2.415362	0.191457
C	-3.560653	-0.031856	-0.726656
C	-2.094848	0.039661	-0.323186
C	-4.283644	-1.033615	0.181295
C	-3.660957	-0.497379	-2.183265
C	-4.250483	1.323740	-0.597961
C	3.084354	-0.631748	0.066040
C	0.701291	0.067888	0.469624
C	-1.481454	1.185328	0.129921
C	-1.303904	-1.108863	-0.358745
C	-0.136103	1.219359	0.504781
C	0.007110	-1.100292	0.057746
C	3.751733	0.319308	-0.928928
C	4.089857	-1.176893	1.065559
C	2.809321	0.855356	-1.994633
H	2.671178	-1.451626	-0.519640
H	-4.225541	-0.731919	1.228475
H	-5.339062	-1.094385	-0.090801
H	-3.868702	-2.039373	0.099357
H	-3.212084	-1.480602	-2.333459
H	-4.707903	-0.568234	-2.484309
H	-3.166557	0.203550	-2.857939
H	-5.293881	1.231600	-0.902131
H	-4.243573	1.693291	0.429181
H	-3.792019	2.082037	-1.235302
H	-2.047939	2.101350	0.199842
H	-1.741819	-2.051868	-0.661176
H	2.330066	0.960883	1.143594
H	4.570008	-0.227900	-1.403853
H	4.212785	1.147076	-0.380708
H	3.629937	-1.867640	1.770312
H	4.888078	-1.707289	0.546809
H	4.545162	-0.365276	1.636312
H	2.052465	1.521155	-1.578823
H	3.359939	1.426336	-2.742630
H	2.293383	0.045568	-2.514048

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	1.212196
O2	N7	1.209021
O3	N6	1.220430
O4	N7	1.209479
N5	H34	1.010693
N5	C14	1.345722
N5	C13	1.466854
N6	C17	1.435744
N7	C18	1.452654
C8	C9	1.522001
C8	C12	1.526456
C8	C11	1.532476
C8	C10	1.533171
C9	C15	1.376267
C9	C16	1.394978
C10	H24	1.091621
C10	H25	1.091073
C10	H23	1.091321
C11	H26	1.091225
C11	H27	1.091670
C11	H28	1.091292
C12	H31	1.091516
C12	H29	1.090728
C12	H30	1.091621
C13	H22	1.089007
C13	C20	1.518966
C13	C19	1.529661
C14	C17	1.424202
C14	C18	1.419921
C15	H32	1.079301
C15	C17	1.397014
C16	H33	1.082817
C16	C18	1.375607
C19	H36	1.094675
C19	C21	1.520268
C19	H35	1.092961
C20	H38	1.089761
C20	H39	1.091689
C20	H37	1.088731
C21	H42	1.091669
C21	H41	1.090274
C21	H40	1.090421

Solvation input


CPCM Dielectric	-0.02796280Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1011.21829227	Eh
Nuclear Repulsion	1827.90446285	Eh
Electronic Energy	-2839.12275512	Eh
One Electron Energy	-5006.52772963	Eh
Two Electron Energy	2167.40497451	Eh
Potential Energy	-2018.22459406	Eh
Kinetic Energy	1007.00630179	Eh
Virial Ratio	2.00418269
Dispersion correction	-0.022114469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.82425	6.02216	-0.80209
y	-0.92552	0.67728	-0.24824
z	-11.77957	10.69534	-1.08423
μ [Debye]			3.48563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.21829227	Eh
Final Single Point Energy	-1011.24040674
CPCM Dielectric	-0.0279628	Eh
Nuclear Repulsion	1827.90446285	Eh
Dispersion correction	-0.022114469	Eh

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