butralin_CONF15_octanol

Title:	butralin_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378576
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_CONF15_octanol
O	-0.324475	3.536720	0.250833
O	1.277654	-2.425408	1.629934
O	1.339205	2.739791	1.310213
O	0.460878	-3.297458	-0.139145
N	2.018347	0.211668	0.773230
N	0.316301	2.598304	0.665020
N	0.651201	-2.357353	0.597872
C	-3.530384	-0.099627	-0.771303
C	-2.074920	-0.046954	-0.323429
C	-4.427073	0.369032	0.380480
C	-3.949668	-1.511525	-1.174276
C	-3.723899	0.823210	-1.980501
C	3.088102	-0.543288	0.113370
C	0.699614	0.132977	0.510980
C	-1.487610	1.161612	0.007576
C	-1.278874	-1.174580	-0.177746
C	-0.161532	1.264493	0.406223
C	0.029007	-1.089068	0.264362
C	3.652085	0.266516	-1.056406
C	4.169992	-0.878850	1.125377
C	2.639286	0.569443	-2.148074
H	2.689806	-1.465833	-0.306839
H	-4.315208	-0.272396	1.256699
H	-4.200551	1.392033	0.686880
H	-5.476998	0.343472	0.081013
H	-3.899056	-2.216000	-0.341642
H	-4.984226	-1.500203	-1.520703
H	-3.339621	-1.905233	-1.989926
H	-3.487461	1.863463	-1.751054
H	-3.097041	0.516283	-2.819804
H	-4.763222	0.795527	-2.313973
H	-2.073757	2.068626	-0.046764
H	-1.692924	-2.157062	-0.356736
H	2.324269	1.127464	1.069330
H	4.482694	-0.305894	-1.478680
H	4.085352	1.196986	-0.675177
H	4.969295	-1.449472	0.652053
H	4.612410	0.030858	1.537157
H	3.781473	-1.469188	1.954012
H	2.166301	-0.342063	-2.519644
H	1.848731	1.239410	-1.807394
H	3.121775	1.055374	-2.997169

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	1.209450
O2	N7	1.209226
O3	N6	1.217631
O4	N7	1.209634
N5	H34	1.009924
N5	C14	1.346857
N5	C13	1.466202
N6	C17	1.440261
N7	C18	1.451517
C8	C11	1.526972
C8	C9	1.523726
C8	C12	1.533374
C8	C10	1.533068
C9	C16	1.387967
C9	C15	1.383882
C10	H25	1.092097
C10	H24	1.091661
C10	H23	1.091652
C11	H26	1.091845
C11	H27	1.091077
C11	H28	1.091993
C12	H29	1.091181
C12	H31	1.091862
C12	H30	1.091597
C13	H22	1.089176
C13	C20	1.518962
C13	C19	1.530436
C14	C18	1.415602
C14	C17	1.425789
C15	C17	1.388520
C15	H32	1.081293
C16	C18	1.383230
C16	H33	1.081085
C19	H36	1.094911
C19	C21	1.519627
C19	H35	1.093563
C20	H38	1.092184
C20	H37	1.090197
C20	H39	1.089074
C21	H42	1.090819
C21	H41	1.090823
C21	H40	1.092072

Solvation input


CPCM Dielectric	-0.02383897Eh
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	-1011.22651331	Eh
Nuclear Repulsion	1828.40574630	Eh
Electronic Energy	-2839.63225961	Eh
One Electron Energy	-5007.59828193	Eh
Two Electron Energy	2167.96602232	Eh
Potential Energy	-2018.22233003	Eh
Kinetic Energy	1006.99581671	Eh
Virial Ratio	2.00420131
Dispersion correction	-0.022097474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.89176	6.12365	-0.76811
y	-1.66431	1.55912	-0.10519
z	-13.16176	12.01786	-1.14389
μ [Debye]			3.51242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.22651331	Eh
Final Single Point Energy	-1011.24861079
CPCM Dielectric	-0.02383897	Eh
Nuclear Repulsion	1828.4057463	Eh
Dispersion correction	-0.022097474	Eh

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