bitertanol_RR_CONF74_water

Title:	bitertanol_RR_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438671
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_RR_CONF74_water
O	-3.111448	-1.267404	-1.374644
O	-0.886264	0.337707	-1.004695
N	-2.747497	1.504073	-0.398064
N	-2.953568	2.491873	0.481528
N	-4.068393	2.888256	-1.423156
C	-3.838535	-1.134157	0.915919
C	-2.665739	-0.975366	-0.073279
C	-1.927078	0.371493	-0.051117
C	-3.381521	-0.735654	2.320426
C	-5.084866	-0.328431	0.538602
C	-4.217077	-2.619798	0.932762
C	0.398327	0.090800	-0.633608
C	-3.419256	1.754868	-1.526024
C	1.364127	0.368698	-1.597470
C	0.786778	-0.416017	0.600428
C	-3.754780	3.287804	-0.174975
C	3.117828	-0.331399	-0.080118
C	2.700480	0.155732	-1.321295
C	2.135718	-0.613165	0.865518
C	4.550424	-0.530911	0.213434
C	5.421303	-1.010383	-0.767322
C	5.071319	-0.232420	1.474055
C	6.770783	-1.182600	-0.497277
C	6.420818	-0.405588	1.744470
C	7.277058	-0.880028	0.759753
H	-1.906089	-1.707834	0.241383
H	-1.546288	0.584838	0.948388
H	-2.465938	-1.255378	2.614638
H	-3.207444	0.337330	2.417730
H	-4.149032	-0.997306	3.050680
H	-5.411984	-0.523829	-0.482650
H	-4.956337	0.746818	0.658391
H	-5.906682	-0.613664	1.198660
H	-4.601515	-2.955854	-0.030170
H	-4.995490	-2.800606	1.675889
H	-3.363250	-3.249562	1.192178
H	-2.347194	-1.454205	-1.929678
H	-3.405223	1.110711	-2.388341
H	1.063545	0.765042	-2.558820
H	0.071204	-0.677096	1.368552
H	-4.121957	4.202656	0.262303
H	3.431750	0.401929	-2.080739
H	2.412909	-1.018980	1.830128
H	5.040333	-1.268896	-1.747502
H	4.422533	0.161296	2.246584
H	7.426914	-1.560435	-1.270463
H	6.805756	-0.158482	2.725212
H	8.330264	-1.011791	0.969817

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	1.406234
O1	H37	0.962830
O2	C12	1.359722
O2	C8	1.412001
N3	C8	1.440901
N3	C13	1.336582
N3	N4	1.338617
N4	C16	1.306309
N5	C13	1.310164
N5	C16	1.347571
C6	C11	1.533202
C6	C7	1.542458
C6	C9	1.529806
C6	C10	1.531308
C7	H26	1.101176
C7	C8	1.536275
C8	H27	1.090655
C9	H30	1.091240
C9	H28	1.093145
C9	H29	1.091359
C10	H31	1.090019
C10	H32	1.089509
C10	H33	1.091978
C11	H36	1.092209
C11	H34	1.089938
C11	H35	1.091264
C12	C14	1.392489
C12	C15	1.389461
C13	H38	1.076441
C14	C18	1.381111
C14	H39	1.082419
C15	C19	1.388805
C15	H40	1.081768
C16	H41	1.078418
C17	C18	1.397139
C17	C20	1.475910
C17	C19	1.392178
C18	H42	1.082647
C19	H43	1.082586
C20	C21	1.396498
C20	C22	1.396279
C21	C23	1.386968
C21	H44	1.082922
C22	C24	1.387177
C22	H45	1.082930
C23	H46	1.082166
C23	C25	1.388520
C24	H47	1.082171
C24	C25	1.388491
C25	H48	1.082003

Solvation input


CPCM Dielectric	-0.03321402Eh
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	-1090.77368587	Eh
Nuclear Repulsion	2122.71086250	Eh
Electronic Energy	-3213.48454838	Eh
One Electron Energy	-5697.76155496	Eh
Two Electron Energy	2484.27700658	Eh
Potential Energy	-2176.78814410	Eh
Kinetic Energy	1086.01445823	Eh
Virial Ratio	2.00438229
Dispersion correction	-0.024447085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.57667	13.79860	1.22193
y	-12.37840	10.77387	-1.60453
z	10.32815	-9.71304	0.61511
μ [Debye]			5.35950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77368587	Eh
Final Single Point Energy	-1090.79813296
CPCM Dielectric	-0.03321402	Eh
Nuclear Repulsion	2122.7108625	Eh
Dispersion correction	-0.024447085	Eh

Report data

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