bitertanol_RR_CONF21_water

Title:	bitertanol_RR_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210562
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_CONF21_water
O	-3.822261	-0.828256	-1.479648
O	-1.094364	-1.023412	-0.593678
N	-2.086707	1.055471	-0.303139
N	-2.076244	2.064900	0.575557
N	-2.003477	2.851971	-1.521426
C	-4.522232	-0.886360	0.890380
C	-3.403339	-1.075086	-0.158089
C	-2.081661	-0.331978	0.124972
C	-4.032176	-1.389729	2.249993
C	-4.991760	0.562780	1.028407
C	-5.712664	-1.750891	0.461457
C	0.224244	-0.758827	-0.368183
C	-2.032702	1.542132	-1.548989
C	0.705390	0.107060	0.605699
C	1.120390	-1.439718	-1.187485
C	-2.036894	3.115989	-0.199772
C	2.990222	-0.402579	-0.048001
C	2.075195	0.274675	0.753168
C	2.480938	-1.263356	-1.023993
C	4.443882	-0.221159	0.132049
C	4.985395	-0.014814	1.402931
C	5.313839	-0.254317	-0.959821
C	6.350635	0.155073	1.576256
C	6.679948	-0.088786	-0.786128
C	7.205011	0.117500	0.482523
H	-3.134500	-2.136269	-0.122488
H	-1.868065	-0.325385	1.195896
H	-3.235231	-0.775122	2.671547
H	-4.852037	-1.376008	2.969578
H	-3.665927	-2.417002	2.190407
H	-5.320316	0.999612	0.081155
H	-4.225952	1.213008	1.448315
H	-5.852284	0.606302	1.698440
H	-6.488518	-1.721168	1.228468
H	-5.425171	-2.796013	0.325182
H	-6.165624	-1.404790	-0.468061
H	-4.353957	-0.024568	-1.507197
H	-1.994089	0.929630	-2.434423
H	0.051094	0.669219	1.256459
H	0.746806	-2.118905	-1.943083
H	-2.025483	4.115697	0.204427
H	2.423504	0.971257	1.504801
H	3.154945	-1.824515	-1.658574
H	4.338575	-0.006013	2.271247
H	4.921625	-0.392393	-1.959661
H	6.747768	0.308398	2.571173
H	7.335058	-0.113594	-1.647080
H	8.270635	0.246823	0.617944

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	1.408169
O1	H37	0.964040
O2	C8	1.403315
O2	C12	1.363664
N3	C8	1.452005
N3	C13	1.338618
N3	N4	1.338343
N4	C16	1.306703
N5	C16	1.348181
N5	C13	1.310455
C6	C7	1.544936
C6	C11	1.532487
C6	C9	1.530386
C6	C10	1.529547
C7	C8	1.542454
C7	H26	1.095286
C8	H27	1.092037
C9	H30	1.092236
C9	H28	1.091133
C9	H29	1.090946
C10	H31	1.093644
C10	H33	1.091485
C10	H32	1.088844
C11	H35	1.092476
C11	H34	1.091393
C11	H36	1.090396
C12	C15	1.392101
C12	C14	1.389139
C13	H38	1.077331
C14	C18	1.387879
C14	H39	1.080562
C15	C19	1.381638
C15	H40	1.082492
C16	H41	1.078389
C17	C20	1.475960
C17	C19	1.397450
C17	C18	1.392056
C18	H42	1.082358
C19	H43	1.082533
C20	C21	1.396766
C20	C22	1.396462
C21	C23	1.386645
C21	H44	1.082786
C22	C24	1.387020
C22	H45	1.082856
C23	C25	1.388388
C23	H46	1.082166
C24	C25	1.388424
C24	H47	1.082138
C25	H48	1.081951

Solvation input


CPCM Dielectric	-0.03349438Eh
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	-1090.77344525	Eh
Nuclear Repulsion	2136.86091738	Eh
Electronic Energy	-3227.63436263	Eh
One Electron Energy	-5726.46369801	Eh
Two Electron Energy	2498.82933539	Eh
Potential Energy	-2176.77680592	Eh
Kinetic Energy	1086.00336067	Eh
Virial Ratio	2.00439233
Dispersion correction	-0.024339623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.67329	19.11468	-0.55861
y	-6.81610	6.06496	-0.75114
z	9.73900	-8.68214	1.05687
μ [Debye]			3.58855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77344525	Eh
Final Single Point Energy	-1090.79778487
CPCM Dielectric	-0.03349438	Eh
Nuclear Repulsion	2136.86091738	Eh
Dispersion correction	-0.024339623	Eh

Report data

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