bitertanol_RS_CONF55_water

Title:	bitertanol_RS_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438628
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_RS_CONF55_water
O	2.910529	2.514266	0.135981
O	1.043580	0.809607	0.807067
N	2.197470	-1.047033	0.039633
N	2.157256	-1.854916	-1.024945
N	2.492151	-3.038315	0.850369
C	4.602551	0.848866	-0.470015
C	3.304458	1.171488	0.314793
C	2.044261	0.386232	-0.078127
C	5.640185	1.910053	-0.076072
C	5.183827	-0.513800	-0.078227
C	4.386719	0.905765	-1.981668
C	-0.270097	0.580084	0.537838
C	2.396852	-1.766461	1.148077
C	-0.758443	-0.037432	-0.606695
C	-1.159000	1.024339	1.513320
C	2.344986	-3.033225	-0.490335
C	-3.036321	0.246588	0.196674
C	-2.129626	-0.194126	-0.763817
C	-2.518900	0.859523	1.340811
C	-4.491120	0.072605	0.017765
C	-5.076246	0.178280	-1.246004
C	-5.318997	-0.199520	1.109245
C	-6.443257	0.014597	-1.413334
C	-6.686494	-0.359999	0.942521
C	-7.255266	-0.254797	-0.319685
H	3.505594	0.967817	1.378171
H	1.782811	0.588011	-1.120968
H	6.611883	1.654450	-0.500548
H	5.389878	2.905313	-0.446345
H	5.768811	1.970328	1.008118
H	6.207238	-0.593052	-0.449638
H	4.641823	-1.355930	-0.505161
H	5.225260	-0.643730	1.005620
H	3.952114	1.856289	-2.294673
H	3.739853	0.103138	-2.340577
H	5.341051	0.798763	-2.501034
H	3.510336	3.077513	0.634094
H	2.459234	-1.338660	2.136041
H	-0.106515	-0.414546	-1.382364
H	-0.777330	1.511379	2.401518
H	2.368867	-3.929163	-1.089982
H	-2.487329	-0.695001	-1.654363
H	-3.186570	1.235380	2.105428
H	-4.461964	0.410351	-2.107098
H	-4.891978	-0.306423	2.098643
H	-6.875623	0.107287	-2.400999
H	-7.308362	-0.575314	1.801624
H	-8.321984	-0.380824	-0.449791

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	1.410747
O1	H37	0.961838
O2	C12	1.360482
O2	C8	1.401491
N3	N4	1.337018
N3	C13	1.336405
N3	C8	1.446233
N4	C16	1.307464
N5	C13	1.309704
N5	C16	1.348766
C6	C9	1.535576
C6	C11	1.528043
C6	C7	1.550824
C6	C10	1.532396
C7	H26	1.101231
C7	C8	1.535939
C8	H27	1.093887
C9	H30	1.093456
C9	H29	1.091008
C9	H28	1.090738
C10	H33	1.092393
C10	H31	1.091603
C10	H32	1.088680
C11	H36	1.091760
C11	H34	1.091031
C11	H35	1.091541
C12	C15	1.392507
C12	C14	1.389159
C13	H38	1.078415
C14	C18	1.389022
C14	H39	1.081151
C15	H40	1.082486
C15	C19	1.380671
C16	H41	1.078356
C17	C19	1.397306
C17	C20	1.476048
C17	C18	1.392432
C18	H42	1.082543
C19	H43	1.082447
C20	C22	1.396696
C20	C21	1.396657
C21	H44	1.082905
C21	C23	1.386907
C22	H45	1.082904
C22	C24	1.386939
C23	H46	1.082134
C23	C25	1.388524
C24	C25	1.388428
C24	H47	1.082191
C25	H48	1.081988

Solvation input


CPCM Dielectric	-0.03673918Eh
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	-1090.77402717	Eh
Nuclear Repulsion	2133.61042489	Eh
Electronic Energy	-3224.38445206	Eh
One Electron Energy	-5720.37835466	Eh
Two Electron Energy	2495.99390260	Eh
Potential Energy	-2176.77503558	Eh
Kinetic Energy	1086.00100841	Eh
Virial Ratio	2.00439504
Dispersion correction	-0.024345676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.92140	-19.97055	0.95086
y	6.59945	-5.54811	1.05135
z	-4.60578	4.99490	0.38912
μ [Debye]			3.73642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77402717	Eh
Final Single Point Energy	-1090.79837285
CPCM Dielectric	-0.03673918	Eh
Nuclear Repulsion	2133.61042489	Eh
Dispersion correction	-0.024345676	Eh

Report data

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