butralin_CONF6_octanol

Title:	butralin_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378568
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_CONF6_octanol
O	-0.297400	3.527126	-0.002636
O	1.180583	-2.383200	1.759315
O	1.451984	2.776402	0.944011
O	0.434375	-3.321499	-0.008131
N	2.017290	0.190963	0.725448
N	0.368884	2.606003	0.412468
N	0.602132	-2.354616	0.698645
C	-3.567593	-0.113126	-0.704115
C	-2.094983	-0.055989	-0.316485
C	-3.790134	0.695081	-1.987430
C	-4.405956	0.486884	0.430593
C	-4.034662	-1.546614	-0.948682
C	3.078755	-0.639584	0.150100
C	0.699795	0.124610	0.455788
C	-1.475629	1.159458	-0.091039
C	-1.313442	-1.186879	-0.119506
C	-0.137950	1.265300	0.272336
C	0.002967	-1.096072	0.290779
C	3.767017	0.121286	-0.986235
C	4.079380	-1.028220	1.226291
C	2.840206	0.521137	-2.122749
H	2.646524	-1.538172	-0.290635
H	-3.205484	0.294014	-2.817566
H	-4.842630	0.663369	-2.276553
H	-3.520235	1.745663	-1.867839
H	-4.261444	-0.061117	1.363586
H	-4.155128	1.532745	0.616550
H	-5.468384	0.445946	0.181224
H	-5.085162	-1.543334	-1.243454
H	-3.475416	-2.031666	-1.751622
H	-3.953987	-2.168871	-0.055197
H	-2.045424	2.071518	-0.201776
H	-1.746518	-2.171793	-0.226742
H	2.337298	1.121576	0.952671
H	4.564182	-0.520531	-1.371729
H	4.261154	1.007998	-0.575591
H	3.615383	-1.590286	2.035007
H	4.872302	-1.644672	0.801579
H	4.546616	-0.140378	1.657890
H	2.107694	1.269429	-1.815678
H	3.409280	0.953352	-2.947090
H	2.294536	-0.338281	-2.518766

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	1.210253
O2	N7	1.208488
O3	N6	1.218474
O4	N7	1.209354
N5	H34	1.009988
N5	C14	1.346444
N5	C13	1.465449
N6	C17	1.440140
N7	C18	1.452338
C8	C9	1.523844
C8	C12	1.527368
C8	C10	1.532847
C8	C11	1.533110
C9	C16	1.388711
C9	C15	1.382656
C10	H23	1.091694
C10	H25	1.091270
C10	H24	1.091946
C11	H27	1.091476
C11	H28	1.092069
C11	H26	1.091634
C12	H29	1.091078
C12	H30	1.092128
C12	H31	1.091800
C13	H22	1.090198
C13	C20	1.520025
C13	C19	1.530975
C14	C18	1.415225
C14	C17	1.427111
C15	H32	1.081102
C15	C17	1.390190
C16	H33	1.081254
C16	C18	1.381851
C19	H36	1.095015
C19	C21	1.520041
C19	H35	1.093621
C20	H39	1.092177
C20	H38	1.090467
C20	H37	1.088684
C21	H41	1.090960
C21	H40	1.091241
C21	H42	1.092330

Solvation input


CPCM Dielectric	-0.02347351Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1011.22671385	Eh
Nuclear Repulsion	1826.24316856	Eh
Electronic Energy	-2837.46988241	Eh
One Electron Energy	-5003.28641043	Eh
Two Electron Energy	2165.81652801	Eh
Potential Energy	-2018.21571745	Eh
Kinetic Energy	1006.98900360	Eh
Virial Ratio	2.00420830
Dispersion correction	-0.022055380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.78958	6.01839	-0.77119
y	-2.30705	2.07808	-0.22898
z	-11.73231	10.72567	-1.00665
μ [Debye]			3.27538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.22671385	Eh
Final Single Point Energy	-1011.24876923
CPCM Dielectric	-0.02347351	Eh
Nuclear Repulsion	1826.24316856	Eh
Dispersion correction	-0.022055380	Eh

Report data

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