bitertanol_RS_CONF7_octanol

Title:	bitertanol_RS_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210441
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_CONF7_octanol
O	3.961595	0.289910	1.335647
O	1.359594	0.517578	0.520908
N	2.168494	-1.612945	0.040209
N	2.087160	-2.523624	-0.933431
N	2.137739	-3.518446	1.069437
C	3.987143	1.699523	-0.694052
C	3.662345	0.336800	-0.035156
C	2.245143	-0.197094	-0.282772
C	3.737423	1.609714	-2.200956
C	3.185394	2.869598	-0.119484
C	5.478963	1.967451	-0.465743
C	0.016855	0.412628	0.329629
C	2.202964	-2.219093	1.232093
C	-0.586805	-0.354641	-0.658988
C	-0.772293	1.148590	1.208639
C	2.073753	-3.650003	-0.270286
C	-2.781164	0.344798	0.119013
C	-1.971819	-0.378232	-0.752686
C	-2.149053	1.112047	1.100913
C	-4.253021	0.291511	0.018038
C	-4.886015	0.224328	-1.224801
C	-5.048304	0.297915	1.165818
C	-6.268412	0.161398	-1.316533
C	-6.430751	0.238353	1.074179
C	-7.047491	0.168244	-0.167535
H	4.326596	-0.394406	-0.508952
H	1.997046	-0.129779	-1.345146
H	4.124429	2.499901	-2.700352
H	4.237271	0.745852	-2.646298
H	2.676656	1.548643	-2.452819
H	3.286904	2.961097	0.964993
H	2.122482	2.813300	-0.352971
H	3.556112	3.806239	-0.541799
H	5.720148	2.087096	0.591239
H	5.780948	2.885186	-0.974916
H	6.099149	1.157461	-0.858477
H	3.437368	0.951036	1.802392
H	2.259939	-1.693813	2.171123
H	-0.019159	-0.956208	-1.355754
H	-0.302226	1.755226	1.972562
H	2.009136	-4.603758	-0.770559
H	-2.419278	-1.004036	-1.514544
H	-2.737688	1.708350	1.786848
H	-4.296398	0.240238	-2.133236
H	-4.584681	0.327181	2.144229
H	-6.737900	0.114162	-2.290764
H	-7.026997	0.237106	1.977713
H	-8.126347	0.119221	-0.239081

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	1.403870
O1	H37	0.964237
O2	C8	1.393146
O2	C12	1.360349
N3	C8	1.454244
N3	C13	1.337606
N3	N4	1.335637
N4	C16	1.307161
N5	C16	1.347687
N5	C13	1.311118
C6	C7	1.548112
C6	C11	1.532787
C6	C10	1.530361
C6	C9	1.530093
C7	C8	1.534542
C7	H26	1.095616
C8	H27	1.093033
C9	H29	1.092902
C9	H30	1.091967
C9	H28	1.091606
C10	H31	1.093054
C10	H33	1.092281
C10	H32	1.089710
C11	H36	1.093140
C11	H35	1.092103
C11	H34	1.090732
C12	C15	1.391781
C12	C14	1.389414
C13	H38	1.077470
C14	C18	1.388380
C14	H39	1.081475
C15	C19	1.381452
C15	H40	1.082843
C16	H41	1.078933
C17	C20	1.476279
C17	C19	1.397270
C17	C18	1.392002
C18	H42	1.082718
C19	H43	1.082855
C20	C22	1.396394
C20	C21	1.396368
C21	C23	1.386866
C21	H44	1.083123
C22	C24	1.386761
C22	H45	1.083093
C23	C25	1.388239
C23	H46	1.082486
C24	C25	1.388214
C24	H47	1.082536
C25	H48	1.082337

Solvation input


CPCM Dielectric	-0.02795688Eh
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	-1090.78692224	Eh
Nuclear Repulsion	2138.70089717	Eh
Electronic Energy	-3229.48781941	Eh
One Electron Energy	-5729.79837931	Eh
Two Electron Energy	2500.31055989	Eh
Potential Energy	-2176.79023645	Eh
Kinetic Energy	1086.00331421	Eh
Virial Ratio	2.00440478
Dispersion correction	-0.024206830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.36953	-14.59527	-0.22574
y	16.33441	-14.48888	1.84553
z	-6.89439	6.41782	-0.47657
μ [Debye]			4.87871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78692224	Eh
Final Single Point Energy	-1090.81112907
CPCM Dielectric	-0.02795688	Eh
Nuclear Repulsion	2138.70089717	Eh
Dispersion correction	-0.024206830	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License