bitertanol_RR_CONF2_octanol

Title:	bitertanol_RR_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210627
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_RR_CONF2_octanol
O	-3.594080	-1.287728	-1.390984
O	-1.050516	-1.077781	-0.447784
N	-2.101701	0.994076	-0.261287
N	-2.060884	2.023739	0.590824
N	-2.229027	2.757357	-1.515151
C	-4.616953	-0.659187	0.688036
C	-3.341973	-1.170921	-0.015275
C	-2.054065	-0.368973	0.226653
C	-4.329320	-0.397585	2.167478
C	-5.206651	0.602974	0.053284
C	-5.659749	-1.779024	0.587348
C	0.264008	-0.801040	-0.240535
C	-2.200777	1.446637	-1.516848
C	0.750488	0.135184	0.663446
C	1.156020	-1.542458	-1.010822
C	-2.146905	3.059124	-0.203475
C	3.031462	-0.411236	0.022757
C	2.121990	0.317091	0.784472
C	2.516690	-1.348319	-0.876854
C	4.486488	-0.197969	0.151413
C	5.068389	0.060215	1.394099
C	5.316668	-0.246834	-0.970416
C	6.435004	0.266024	1.510487
C	6.683417	-0.043317	-0.853932
C	7.249087	0.215286	0.387129
H	-3.125377	-2.155275	0.426524
H	-1.851637	-0.303675	1.298309
H	-3.863659	-1.259208	2.652936
H	-3.681936	0.467111	2.323521
H	-5.261009	-0.194013	2.698542
H	-4.588479	1.487862	0.202840
H	-6.171919	0.820774	0.516625
H	-5.385124	0.485938	-1.015698
H	-5.921632	-2.003083	-0.447335
H	-6.578390	-1.490348	1.102117
H	-5.303236	-2.703391	1.049435
H	-2.956716	-1.894950	-1.778580
H	-2.240879	0.807256	-2.382740
H	0.097430	0.744338	1.273072
H	0.777360	-2.279408	-1.708086
H	-2.141011	4.069253	0.175488
H	2.476492	1.069716	1.477660
H	3.187776	-1.952850	-1.474208
H	4.452670	0.081746	2.284959
H	4.890348	-0.423600	-1.950268
H	6.865631	0.459554	2.484612
H	7.306656	-0.078851	-1.738351
H	8.315705	0.374785	0.478083

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	1.403487
O1	H37	0.961864
O2	C8	1.401565
O2	C12	1.359232
N3	C8	1.448536
N3	C13	1.338305
N3	N4	1.337148
N4	C16	1.307797
N5	C16	1.348444
N5	C13	1.311025
C6	C7	1.543403
C6	C11	1.533492
C6	C10	1.530916
C6	C9	1.529679
C7	C8	1.536345
C7	H26	1.100479
C8	H27	1.092560
C9	H28	1.093117
C9	H30	1.091565
C9	H29	1.091400
C10	H32	1.092641
C10	H33	1.090079
C10	H31	1.089739
C11	H36	1.093197
C11	H35	1.091889
C11	H34	1.090575
C12	C15	1.392382
C12	C14	1.389374
C13	H38	1.077119
C14	C18	1.388796
C14	H39	1.081294
C15	C19	1.380964
C15	H40	1.082892
C16	H41	1.078892
C17	C20	1.476190
C17	C19	1.397288
C17	C18	1.392052
C18	H42	1.082878
C19	H43	1.082888
C20	C22	1.396455
C20	C21	1.396258
C21	C23	1.386917
C21	H44	1.083146
C22	C24	1.386719
C22	H45	1.083100
C23	C25	1.388250
C23	H46	1.082503
C24	C25	1.388197
C24	H47	1.082537
C25	H48	1.082306

Solvation input


CPCM Dielectric	-0.02802159Eh
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	-1090.78774728	Eh
Nuclear Repulsion	2139.76008601	Eh
Electronic Energy	-3230.54783329	Eh
One Electron Energy	-5732.22215979	Eh
Two Electron Energy	2501.67432650	Eh
Potential Energy	-2176.78293798	Eh
Kinetic Energy	1085.99519070	Eh
Virial Ratio	2.00441306
Dispersion correction	-0.024658341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.63703	19.89337	0.25635
y	-5.68530	4.11666	-1.56863
z	7.59080	-6.95477	0.63603
μ [Debye]			4.35150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78774728	Eh
Final Single Point Energy	-1090.81240562
CPCM Dielectric	-0.02802159	Eh
Nuclear Repulsion	2139.76008601	Eh
Dispersion correction	-0.024658341	Eh

Report data

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