bitertanol_RR_CONF90_water

Title:	bitertanol_RR_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210512
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_CONF90_water
O	-4.430563	0.873540	0.441135
O	-1.352833	-0.715489	-0.298349
N	-2.065226	1.453710	-0.718928
N	-2.063093	1.379409	-2.051680
N	-1.899958	3.514274	-1.376431
C	-3.994369	-1.519161	0.817991
C	-3.678118	-0.238084	0.003607
C	-2.237247	0.275926	0.109439
C	-3.477897	-2.769151	0.099105
C	-3.419665	-1.452127	2.232313
C	-5.520725	-1.645823	0.909246
C	-0.014121	-0.557834	-0.106141
C	-1.975191	2.726228	-0.333507
C	0.794063	-1.518602	-0.706603
C	0.568159	0.461203	0.636895
C	-1.955232	2.635249	-2.396285
C	2.778601	-0.418073	0.143302
C	2.167492	-1.446873	-0.578631
C	1.950257	0.520827	0.751389
C	4.248213	-0.319614	0.237484
C	4.868011	0.169324	1.389425
C	5.055479	-0.701348	-0.836503
C	6.248912	0.276940	1.462619
C	6.436181	-0.597722	-0.761923
C	7.039815	-0.106108	0.387612
H	-3.888902	-0.452683	-1.053340
H	-2.051954	0.598341	1.140143
H	-3.874256	-3.663078	0.583899
H	-3.807130	-2.794418	-0.942420
H	-2.393719	-2.853218	0.108154
H	-2.327998	-1.470612	2.241843
H	-3.751932	-2.312991	2.815653
H	-3.747578	-0.556283	2.762888
H	-5.786374	-2.600780	1.365267
H	-5.992594	-1.620323	-0.077061
H	-5.971769	-0.865456	1.523242
H	-5.325241	0.791071	0.098512
H	-1.970472	3.031202	0.701163
H	0.342088	-2.324230	-1.271086
H	-0.014153	1.225960	1.130627
H	-1.911987	2.933218	-3.431891
H	2.770524	-2.216459	-1.042978
H	2.378211	1.342253	1.311511
H	4.270215	0.454638	2.246010
H	4.602310	-1.063562	-1.750788
H	6.708462	0.655895	2.366088
H	7.040538	-0.892786	-1.609646
H	8.116960	-0.021758	0.444619

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	1.411847
O1	H37	0.961582
O2	C8	1.389742
O2	C12	1.361598
N3	C8	1.450158
N3	N4	1.334823
N3	C13	1.332651
N4	C16	1.306721
N5	C16	1.347532
N5	C13	1.309338
C6	C7	1.550611
C6	C11	1.534319
C6	C9	1.531671
C6	C10	1.528098
C7	C8	1.533465
C7	H26	1.098917
C8	H27	1.095735
C9	H29	1.092615
C9	H28	1.091435
C9	H30	1.087470
C10	H31	1.091865
C10	H32	1.091684
C10	H33	1.091592
C11	H35	1.093669
C11	H34	1.091085
C11	H36	1.090598
C12	C14	1.391686
C12	C15	1.389096
C13	H38	1.078691
C14	C18	1.381242
C14	H39	1.082571
C15	C19	1.388113
C15	H40	1.080607
C16	H41	1.078488
C17	C20	1.475915
C17	C18	1.397523
C17	C19	1.391926
C18	H42	1.082372
C19	H43	1.082415
C20	C22	1.396727
C20	C21	1.396488
C21	C23	1.387021
C21	H44	1.082821
C22	C24	1.386592
C22	H45	1.082810
C23	C25	1.388486
C23	H46	1.082150
C24	C25	1.388340
C24	H47	1.082102
C25	H48	1.081946

Solvation input


CPCM Dielectric	-0.03742235Eh
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	-1090.77441268	Eh
Nuclear Repulsion	2140.69762823	Eh
Electronic Energy	-3231.47204091	Eh
One Electron Energy	-5734.59592470	Eh
Two Electron Energy	2503.12388379	Eh
Potential Energy	-2176.80919505	Eh
Kinetic Energy	1086.03478237	Eh
Virial Ratio	2.00436416
Dispersion correction	-0.024027254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.49290	14.84591	-0.64699
y	-13.85172	12.78691	-1.06481
z	9.33066	-8.16513	1.16554
μ [Debye]			4.33665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77441268	Eh
Final Single Point Energy	-1090.79843993
CPCM Dielectric	-0.03742235	Eh
Nuclear Repulsion	2140.69762823	Eh
Dispersion correction	-0.024027254	Eh

Report data

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