bitertanol_RS_CONF70_octanol

Title:	bitertanol_RS_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210440
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_CONF70_octanol
O	3.844404	0.326111	1.476857
O	1.310225	0.524462	0.499121
N	2.169503	-1.570577	-0.070462
N	2.382418	-2.096767	1.140822
N	2.038332	-3.715020	-0.362378
C	3.999983	1.790850	-0.415035
C	3.649683	0.374280	0.091637
C	2.246431	-0.134001	-0.289250
C	5.480948	2.032027	-0.098262
C	3.817735	1.854046	-1.932765
C	3.172717	2.897076	0.242271
C	-0.022623	0.406491	0.272351
C	1.970543	-2.550162	-0.957291
C	-0.601982	-0.236632	-0.814278
C	-0.839920	1.010558	1.224615
C	2.289509	-3.382708	0.918153
C	-2.818399	0.300861	0.023350
C	-1.985674	-0.288139	-0.923294
C	-2.213785	0.961059	1.095721
C	-4.287787	0.229553	-0.095180
C	-5.082577	1.339917	0.195280
C	-4.917289	-0.951309	-0.492660
C	-6.463786	1.271885	0.090863
C	-6.298751	-1.019531	-0.596237
C	-7.078351	0.091716	-0.305102
H	4.338539	-0.310549	-0.430884
H	2.076235	0.008231	-1.360686
H	5.801835	2.992295	-0.507715
H	5.674087	2.054005	0.974480
H	6.118231	1.260245	-0.538111
H	4.212863	2.795050	-2.319046
H	2.769675	1.811215	-2.235577
H	4.348169	1.046186	-2.442750
H	2.125642	2.875973	-0.057592
H	3.569581	3.870218	-0.054364
H	3.213377	2.850243	1.330149
H	3.619056	-0.560770	1.794229
H	1.792967	-2.368786	-2.005822
H	-0.014443	-0.691167	-1.599307
H	-0.390987	1.513084	2.072028
H	2.408780	-4.106995	1.708325
H	-2.412958	-0.787162	-1.784191
H	-2.822620	1.424692	1.861719
H	-4.618944	2.274428	0.486788
H	-4.325727	-1.834508	-0.701006
H	-7.060375	2.147421	0.313095
H	-6.767156	-1.948083	-0.896571
H	-8.156332	0.038408	-0.385169

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	1.399668
O1	H37	0.968537
O2	C8	1.389814
O2	C12	1.357139
N3	C8	1.455176
N3	N4	1.337691
N3	C13	1.336277
N4	C16	1.308380
N5	C16	1.346581
N5	C13	1.309737
C6	C7	1.544700
C6	C9	1.533548
C6	C10	1.529939
C6	C11	1.529757
C7	C8	1.540305
C7	H26	1.102969
C8	H27	1.094153
C9	H30	1.093272
C9	H28	1.092124
C9	H29	1.090211
C10	H33	1.092741
C10	H32	1.091769
C10	H31	1.091251
C11	H35	1.092016
C11	H36	1.089644
C11	H34	1.089371
C12	C15	1.392723
C12	C14	1.389254
C13	H38	1.078818
C14	C18	1.388935
C14	H39	1.080775
C15	C19	1.380786
C15	H40	1.082674
C16	H41	1.078512
C17	C20	1.475885
C17	C19	1.396925
C17	C18	1.391577
C18	H42	1.082931
C19	H43	1.082769
C20	C21	1.396054
C20	C22	1.395958
C21	C23	1.386820
C21	H44	1.083164
C22	C24	1.387018
C22	H45	1.083233
C23	C25	1.388264
C23	H46	1.082529
C24	C25	1.388310
C24	H47	1.082503
C25	H48	1.082264

Solvation input


CPCM Dielectric	-0.03117034Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1090.78562588	Eh
Nuclear Repulsion	2138.96238692	Eh
Electronic Energy	-3229.74801280	Eh
One Electron Energy	-5730.59387550	Eh
Two Electron Energy	2500.84586270	Eh
Potential Energy	-2176.79530183	Eh
Kinetic Energy	1086.00967595	Eh
Virial Ratio	2.00439770
Dispersion correction	-0.023855528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.75467	-14.93787	-0.18319
y	15.39607	-15.02861	0.36746
z	-6.42107	4.86968	-1.55140
μ [Debye]			4.07910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78562588	Eh
Final Single Point Energy	-1090.80948141
CPCM Dielectric	-0.03117034	Eh
Nuclear Repulsion	2138.96238692	Eh
Dispersion correction	-0.023855528	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License