bitertanol_RS_CONF95_octanol

Title:	bitertanol_RS_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210425
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_CONF95_octanol
O	3.369102	2.297014	0.669464
O	1.180963	0.912965	0.927932
N	1.999816	-1.043510	0.002779
N	2.414215	-1.757282	1.052485
N	1.402119	-3.079289	-0.445101
C	4.554745	0.807259	-0.751115
C	3.485388	0.933076	0.357691
C	2.086842	0.396042	-0.018214
C	4.747570	-0.646134	-1.190379
C	4.203447	1.659303	-1.973693
C	5.884369	1.299874	-0.168723
C	-0.149027	0.709276	0.676172
C	1.381293	-1.844141	-0.875104
C	-0.899682	0.029441	1.623484
C	-0.754174	1.191932	-0.477031
C	2.040480	-2.969382	0.739110
C	-2.885343	0.309099	0.264753
C	-2.257712	-0.156669	1.420109
C	-2.108751	0.985027	-0.676946
C	-4.328819	0.094846	0.041748
C	-4.811375	-0.241504	-1.224332
C	-5.242696	0.222599	1.089110
C	-6.166528	-0.445347	-1.436594
C	-6.598114	0.019355	0.876564
C	-7.065766	-0.315927	-0.386895
H	3.832955	0.360724	1.229341
H	1.814488	0.704217	-1.032105
H	4.912090	-1.314461	-0.342920
H	3.909728	-1.033809	-1.770219
H	5.626498	-0.718815	-1.834079
H	4.979624	1.554778	-2.734303
H	4.127346	2.719334	-1.731457
H	3.265632	1.356503	-2.444400
H	5.845627	2.348338	0.125525
H	6.680488	1.196901	-0.908895
H	6.178080	0.716627	0.707596
H	2.850420	2.392277	1.474434
H	0.954340	-1.487136	-1.799635
H	-0.422151	-0.355220	2.515696
H	-0.186913	1.748151	-1.213072
H	2.238577	-3.811284	1.384256
H	-2.827039	-0.701840	2.162519
H	-2.569630	1.384996	-1.571347
H	-4.120415	-0.367162	-2.048998
H	-4.896595	0.504615	2.076068
H	-6.519100	-0.714646	-2.424000
H	-7.291642	0.131129	1.700145
H	-8.123410	-0.475191	-0.552427

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	1.403941
O1	H37	0.962332
O2	C8	1.408197
O2	C12	1.368848
N3	C8	1.442333
N3	C13	1.339500
N3	N4	1.335320
N4	C16	1.306548
N5	C16	1.349793
N5	C13	1.308024
C6	C7	1.545576
C6	C11	1.532889
C6	C10	1.531041
C6	C9	1.530518
C7	C8	1.544552
C7	H26	1.099165
C8	H27	1.094131
C9	H30	1.091855
C9	H28	1.091748
C9	H29	1.090177
C10	H33	1.092131
C10	H31	1.091743
C10	H32	1.090016
C11	H36	1.092876
C11	H35	1.091908
C11	H34	1.089660
C12	C15	1.388898
C12	C14	1.386744
C13	H38	1.079120
C14	C18	1.385729
C14	H39	1.082609
C15	C19	1.384794
C15	H40	1.083015
C16	H41	1.079006
C17	C20	1.476231
C17	C19	1.395267
C17	C18	1.394886
C18	H42	1.082828
C19	H43	1.082745
C20	C21	1.396048
C20	C22	1.395872
C21	C23	1.386740
C21	H44	1.083185
C22	C24	1.386954
C22	H45	1.083238
C23	C25	1.388253
C23	H46	1.082497
C24	C25	1.388323
C24	H47	1.082479
C25	H48	1.082302

Solvation input


CPCM Dielectric	-0.02947591Eh
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	-1090.78392029	Eh
Nuclear Repulsion	2148.66763610	Eh
Electronic Energy	-3239.45155639	Eh
One Electron Energy	-5750.13798194	Eh
Two Electron Energy	2510.68642555	Eh
Potential Energy	-2176.79307132	Eh
Kinetic Energy	1086.00915103	Eh
Virial Ratio	2.00439662
Dispersion correction	-0.024769065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.36766	-19.80721	-0.43954
y	5.79631	-5.24075	0.55556
z	-8.43999	7.81798	-0.62201
μ [Debye]			2.39622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78392029	Eh
Final Single Point Energy	-1090.80868935
CPCM Dielectric	-0.02947591	Eh
Nuclear Repulsion	2148.6676361	Eh
Dispersion correction	-0.024769065	Eh

Report data

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