bitertanol_RS_CONF68_octanol

Title:	bitertanol_RS_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438649
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF68_octanol
O	3.927654	0.292380	1.344770
O	1.326704	0.427616	0.541754
N	2.198137	-1.633423	-0.115578
N	2.532308	-2.165125	1.065596
N	2.083736	-3.777621	-0.414899
C	3.920816	1.774245	-0.540190
C	3.640135	0.345847	-0.024445
C	2.227769	-0.192539	-0.317445
C	3.624693	1.850306	-2.039034
C	3.122258	2.855139	0.190681
C	5.416450	2.042887	-0.333164
C	-0.012867	0.350914	0.337703
C	1.937419	-2.609729	-0.989458
C	-0.796865	0.969915	1.308184
C	-0.626982	-0.268391	-0.743420
C	2.447527	-3.450561	0.839708
C	-2.813147	0.333127	0.128280
C	-2.173522	0.962883	1.198733
C	-2.012755	-0.274735	-0.833660
C	-4.285321	0.309969	0.025238
C	-4.954165	-0.845967	-0.381270
C	-5.042888	1.440431	0.336475
C	-6.337887	-0.871294	-0.472395
C	-6.426602	1.415370	0.244424
C	-7.080420	0.259218	-0.159596
H	4.308728	-0.317603	-0.597955
H	1.983350	-0.037041	-1.372129
H	2.556828	1.805361	-2.263325
H	3.986205	2.796414	-2.445743
H	4.118397	1.050194	-2.596417
H	3.248750	2.799762	1.271969
H	2.055042	2.811014	-0.025114
H	3.469972	3.841088	-0.125911
H	5.694833	2.038347	0.720635
H	5.683553	3.021295	-0.737320
H	6.033209	1.299581	-0.844755
H	3.744755	-0.601863	1.667628
H	1.654816	-2.425295	-2.014232
H	-0.320325	1.450798	2.153196
H	-0.066218	-0.739146	-1.538046
H	2.656772	-4.178501	1.607762
H	-2.758180	1.437414	1.976874
H	-2.467364	-0.752899	-1.692259
H	-4.391027	-1.743289	-0.607196
H	-4.548061	2.356539	0.635292
H	-6.837012	-1.780896	-0.780996
H	-6.994710	2.305250	0.483453
H	-8.160275	0.239297	-0.229510

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	1.400098
O1	H37	0.968173
O2	C12	1.357192
O2	C8	1.390947
N3	C8	1.455258
N3	N4	1.337740
N3	C13	1.335969
N4	C16	1.307883
N5	C16	1.346607
N5	C13	1.309770
C6	C11	1.533607
C6	C9	1.529708
C6	C10	1.529771
C6	C7	1.544375
C7	C8	1.539638
C7	H26	1.102768
C8	H27	1.093745
C9	H28	1.092091
C9	H29	1.091432
C9	H30	1.092977
C10	H31	1.090069
C10	H32	1.089708
C10	H33	1.092351
C11	H36	1.092987
C11	H34	1.089959
C11	H35	1.091773
C12	C14	1.392713
C12	C15	1.389065
C13	H38	1.078908
C14	C18	1.381019
C14	H39	1.082767
C15	H40	1.080508
C15	C19	1.388723
C16	H41	1.078697
C17	C20	1.475957
C17	C18	1.396990
C17	C19	1.391205
C18	H42	1.082824
C19	H43	1.082821
C20	C22	1.395966
C20	C21	1.395990
C21	C23	1.386951
C21	H44	1.083215
C22	C24	1.386999
C22	H45	1.083236
C23	C25	1.388256
C23	H46	1.082468
C24	H47	1.082482
C24	C25	1.388307
C25	H48	1.082299

Solvation input


CPCM Dielectric	-0.03151056Eh
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	-1090.78615660	Eh
Nuclear Repulsion	2137.83341212	Eh
Electronic Energy	-3228.61956872	Eh
One Electron Energy	-5728.30239979	Eh
Two Electron Energy	2499.68283107	Eh
Potential Energy	-2176.79939574	Eh
Kinetic Energy	1086.01323914	Eh
Virial Ratio	2.00439490
Dispersion correction	-0.023838275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.90083	-14.20845	-0.30763
y	15.67507	-15.28010	0.39496
z	-7.09576	5.53454	-1.56122
μ [Debye]			4.16734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.7861566	Eh
Final Single Point Energy	-1090.80999487
CPCM Dielectric	-0.03151056	Eh
Nuclear Repulsion	2137.83341212	Eh
Dispersion correction	-0.023838275	Eh

Report data

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