bitertanol_RS_CONF75_water

Title:	bitertanol_RS_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210377
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF75_water
O	3.030686	2.352860	0.552979
O	1.081193	0.648872	0.870600
N	2.199995	-1.186380	0.011635
N	2.573386	-1.812745	1.131801
N	2.232459	-3.290634	-0.522771
C	4.528862	0.932319	-0.631039
C	3.357123	0.995122	0.374313
C	2.069125	0.250183	-0.042534
C	4.980294	-0.505871	-0.903099
C	4.173507	1.602594	-1.959491
C	5.712802	1.673242	0.002438
C	-0.240166	0.492735	0.585950
C	1.999215	-2.080443	-0.960561
C	-1.115656	0.840152	1.611307
C	-0.748565	0.037031	-0.623683
C	2.579615	-3.064846	0.760805
C	-3.015633	0.287756	0.214026
C	-2.480127	0.739812	1.422969
C	-2.123022	-0.057931	-0.796158
C	-4.474550	0.181653	0.018257
C	-5.056101	0.473199	-1.217399
C	-5.308862	-0.211980	1.066597
C	-6.427570	0.373360	-1.398655
C	-6.680449	-0.309248	0.886206
C	-7.246380	-0.017374	-0.347602
H	3.701980	0.550793	1.318718
H	1.795802	0.510776	-1.069215
H	5.110167	-1.082347	0.014792
H	4.301822	-1.051289	-1.558096
H	5.945779	-0.489357	-1.411856
H	3.917131	2.654927	-1.838495
H	3.341372	1.112114	-2.469378
H	5.027811	1.553438	-2.637144
H	5.502991	2.728184	0.173705
H	6.582906	1.614391	-0.653920
H	5.995279	1.226164	0.958651
H	2.435635	2.430993	1.305510
H	1.701745	-1.809505	-1.961756
H	-0.721225	1.202440	2.552019
H	-0.114991	-0.246388	-1.451583
H	2.840566	-3.855075	1.446772
H	-3.137180	1.039009	2.229563
H	-2.493143	-0.431624	-1.742235
H	-4.436203	0.801043	-2.042565
H	-4.883082	-0.464568	2.029616
H	-6.858136	0.610784	-2.362662
H	-7.307327	-0.621553	1.711103
H	-8.316402	-0.093418	-0.488683

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	C7	1.407812
O1	H37	0.962545
O2	C8	1.403131
O2	C12	1.360659
N3	C8	1.443528
N3	N4	1.336610
N3	C13	1.335974
N4	C16	1.305923
N5	C16	1.348727
N5	C13	1.307909
C6	C7	1.545202
C6	C11	1.533615
C6	C9	1.531730
C6	C10	1.529814
C7	C8	1.545197
C7	H26	1.099207
C8	H27	1.093932
C9	H28	1.091657
C9	H30	1.091452
C9	H29	1.089415
C10	H32	1.092247
C10	H33	1.091543
C10	H31	1.089850
C11	H36	1.092710
C11	H35	1.091490
C11	H34	1.089154
C12	C14	1.392314
C12	C15	1.389010
C13	H38	1.079021
C14	C18	1.381058
C14	H39	1.082482
C15	C19	1.388487
C15	H40	1.080352
C16	H41	1.078475
C17	C20	1.475812
C17	C18	1.397378
C17	C19	1.391663
C18	H42	1.082512
C19	H43	1.082450
C20	C21	1.396441
C20	C22	1.396438
C21	C23	1.386993
C21	H44	1.082892
C22	C24	1.386814
C22	H45	1.082818
C23	C25	1.388465
C23	H46	1.082158
C24	C25	1.388435
C24	H47	1.082112
C25	H48	1.081958

Solvation input


CPCM Dielectric	-0.03660774Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1090.77464488	Eh
Nuclear Repulsion	2130.67676025	Eh
Electronic Energy	-3221.45140513	Eh
One Electron Energy	-5713.94063227	Eh
Two Electron Energy	2492.48922714	Eh
Potential Energy	-2176.79208710	Eh
Kinetic Energy	1086.01744221	Eh
Virial Ratio	2.00438041
Dispersion correction	-0.024138377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.95156	-19.24667	-0.29511
y	7.44500	-6.80767	0.63733
z	-7.44347	6.76455	-0.67892
μ [Debye]			2.48294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77464488	Eh
Final Single Point Energy	-1090.79878326
CPCM Dielectric	-0.03660774	Eh
Nuclear Repulsion	2130.67676025	Eh
Dispersion correction	-0.024138377	Eh

Report data

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