butralin_CONF2_water

Title:	butralin_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378558
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_CONF2_water
O	-0.650465	3.647146	0.523612
O	1.265170	-2.282396	1.678446
O	1.203052	2.951629	1.298564
O	0.764318	-3.037422	-0.258025
N	1.969770	0.467982	0.799059
N	0.114478	2.744615	0.787557
N	0.759483	-2.170387	0.585016
C	-3.564760	-0.242126	-0.652584
C	-2.123187	-0.017931	-0.219502
C	-3.572965	-0.877548	-2.047855
C	-4.350692	1.064955	-0.708140
C	-4.252492	-1.182758	0.343502
C	3.065441	-0.315658	0.215678
C	0.652265	0.318126	0.565482
C	-1.611095	1.213028	0.127201
C	-1.248640	-1.098807	-0.120002
C	-0.278066	1.393619	0.500597
C	0.050805	-0.938267	0.301974
C	2.935711	-0.445640	-1.305906
C	4.360776	0.374117	0.611568
C	3.831210	-1.535078	-1.875446
H	3.098164	-1.311832	0.658986
H	-3.054986	-1.837747	-2.065938
H	-4.598863	-1.055580	-2.375623
H	-3.095612	-0.225948	-2.781796
H	-4.412742	1.550531	0.267520
H	-3.918419	1.775619	-1.415174
H	-5.371425	0.861899	-1.034464
H	-4.265237	-0.754849	1.347360
H	-5.286757	-1.359026	0.042015
H	-3.759998	-2.154764	0.400699
H	-2.250658	2.082142	0.106318
H	-1.605377	-2.101591	-0.320799
H	2.231072	1.411494	1.042420
H	3.170951	0.520528	-1.761481
H	1.903087	-0.667112	-1.587734
H	5.216293	-0.181604	0.231444
H	4.409352	1.386173	0.204368
H	4.463790	0.431323	1.695435
H	4.887376	-1.352967	-1.674424
H	3.576224	-2.509724	-1.454278
H	3.713862	-1.604319	-2.956941

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	1.212174
O2	N7	1.209899
O3	N6	1.220236
O4	N7	1.209335
N5	C13	1.467965
N5	H34	1.008820
N5	C14	1.346415
N6	C17	1.435837
N7	C18	1.449295
C8	C9	1.521827
C8	C11	1.526184
C8	C10	1.533170
C8	C12	1.532955
C9	C15	1.377571
C9	C16	1.393925
C10	H23	1.091151
C10	H24	1.091602
C10	H25	1.091383
C11	H27	1.091696
C11	H28	1.090695
C11	H26	1.091580
C12	H30	1.091636
C12	H31	1.091154
C12	H29	1.091329
C13	C20	1.520004
C13	C19	1.532626
C13	H22	1.090851
C14	C17	1.423521
C14	C18	1.417644
C15	H32	1.079276
C15	C17	1.396067
C16	H33	1.083123
C16	C18	1.375643
C19	H36	1.093064
C19	C21	1.520911
C19	H35	1.093786
C20	H39	1.090253
C20	H38	1.091984
C20	H37	1.088682
C21	H42	1.090044
C21	H40	1.090441
C21	H41	1.091941

Solvation input


CPCM Dielectric	-0.02695389Eh
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	-1011.21744869	Eh
Nuclear Repulsion	1819.57764816	Eh
Electronic Energy	-2830.79509685	Eh
One Electron Energy	-4989.91507754	Eh
Two Electron Energy	2159.11998069	Eh
Potential Energy	-2018.22252330	Eh
Kinetic Energy	1007.00507461	Eh
Virial Ratio	2.00418307
Dispersion correction	-0.021613267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.77873	3.99458	-0.78415
y	-6.66079	6.16868	-0.49211
z	-13.71690	12.54703	-1.16987
μ [Debye]			3.79202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.21744869	Eh
Final Single Point Energy	-1011.23906196
CPCM Dielectric	-0.02695389	Eh
Nuclear Repulsion	1819.57764816	Eh
Dispersion correction	-0.021613267	Eh

Report data

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