bitertanol_RS_CONF12_water

Title:	bitertanol_RS_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210419
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_CONF12_water
O	3.040102	2.410532	0.395369
O	1.074736	0.705971	0.855410
N	2.185627	-1.145705	-0.001709
N	2.009880	-1.916010	-1.081503
N	2.536114	-3.168818	0.702502
C	4.574699	0.846844	-0.553344
C	3.344977	1.036247	0.363473
C	2.059368	0.293173	-0.057552
C	5.100177	-0.592013	-0.514148
C	4.269873	1.233677	-2.001458
C	5.691938	1.749883	-0.014937
C	-0.248124	0.549456	0.571774
C	2.499531	-1.906949	1.050386
C	-1.126842	1.040146	1.533648
C	-0.750268	-0.048846	-0.576472
C	2.238276	-3.114058	-0.611323
C	-3.021956	0.325585	0.204788
C	-2.491034	0.928578	1.348075
C	-2.124328	-0.152563	-0.745802
C	-4.479312	0.184346	0.019015
C	-5.053500	0.263602	-1.251794
C	-5.319295	-0.045894	1.110761
C	-6.420771	0.109772	-1.425825
C	-6.686987	-0.196328	0.937268
C	-7.244285	-0.122031	-0.332161
H	3.624594	0.680207	1.367583
H	1.788849	0.548868	-1.085135
H	6.077860	-0.630003	-0.997832
H	5.235074	-0.952153	0.508214
H	4.468105	-1.299220	-1.049320
H	5.178923	1.169902	-2.601726
H	3.895661	2.254274	-2.086810
H	3.539865	0.567866	-2.465762
H	5.451273	2.808851	-0.092142
H	6.608610	1.580516	-0.581872
H	5.912226	1.530837	1.032380
H	2.395954	2.566457	1.092375
H	2.683739	-1.515500	2.038165
H	-0.736014	1.516525	2.423651
H	-0.108142	-0.459391	-1.342566
H	2.176169	-3.988091	-1.239907
H	-3.149925	1.336033	2.103945
H	-2.491051	-0.645946	-1.636646
H	-4.430349	0.463380	-2.114636
H	-4.901701	-0.131523	2.106153
H	-6.843791	0.178655	-2.419468
H	-7.317649	-0.381347	1.796968
H	-8.310829	-0.242956	-0.468033

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	1.408057
O1	H37	0.961799
O2	C8	1.404778
O2	C12	1.361949
N3	C8	1.445486
N3	N4	1.337988
N3	C13	1.336013
N4	C16	1.307116
N5	C16	1.348274
N5	C13	1.309456
C6	C7	1.545524
C6	C11	1.534140
C6	C9	1.532310
C6	C10	1.529573
C7	C8	1.543441
C7	H26	1.101448
C8	H27	1.092926
C9	H29	1.092301
C9	H28	1.091447
C9	H30	1.089066
C10	H33	1.091693
C10	H31	1.091220
C10	H32	1.090384
C11	H36	1.092420
C11	H35	1.091049
C11	H34	1.088712
C12	C14	1.392165
C12	C15	1.388734
C13	H38	1.078366
C14	C18	1.381269
C14	H39	1.082492
C15	C19	1.388334
C15	H40	1.080635
C16	H41	1.078382
C17	C20	1.475922
C17	C18	1.397349
C17	C19	1.392115
C18	H42	1.082357
C19	H43	1.082366
C20	C21	1.396757
C20	C22	1.396600
C21	C23	1.386860
C21	H44	1.082924
C22	C24	1.386835
C22	H45	1.082831
C23	C25	1.388528
C23	H46	1.082135
C24	C25	1.388363
C24	H47	1.082151
C25	H48	1.081943

Solvation input


CPCM Dielectric	-0.03290852Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.77546292	Eh
Nuclear Repulsion	2132.55592997	Eh
Electronic Energy	-3223.33139288	Eh
One Electron Energy	-5717.64123300	Eh
Two Electron Energy	2494.30984012	Eh
Potential Energy	-2176.78387775	Eh
Kinetic Energy	1086.00841483	Eh
Virial Ratio	2.00438951
Dispersion correction	-0.024290404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.65145	-19.69170	-0.04025
y	6.65207	-5.92594	0.72613
z	-5.18665	5.66938	0.48273
μ [Debye]			2.21868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77546292	Eh
Final Single Point Energy	-1090.79975332
CPCM Dielectric	-0.03290852	Eh
Nuclear Repulsion	2132.55592997	Eh
Dispersion correction	-0.024290404	Eh

Report data

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