bitertanol_RS_CONF15_octanol

Title:	bitertanol_RS_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210463
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF15_octanol
O	3.093143	2.431314	0.410489
O	1.086851	0.759002	0.850941
N	2.156815	-1.104230	-0.022787
N	2.040070	-1.830834	-1.137890
N	2.312143	-3.161258	0.640184
C	4.613184	0.829211	-0.489338
C	3.366397	1.053074	0.397524
C	2.074588	0.339987	-0.052065
C	5.127852	-0.610120	-0.391446
C	4.336934	1.169924	-1.954614
C	5.725236	1.743536	0.040262
C	-0.232083	0.580450	0.569511
C	2.316743	-1.911202	1.032113
C	-0.725529	-0.019590	-0.581971
C	-1.117954	1.046800	1.536763
C	2.145796	-3.056585	-0.694244
C	-3.001979	0.304795	0.207663
C	-2.097776	-0.149205	-0.748109
C	-2.480365	0.910064	1.353759
C	-4.457126	0.141595	0.021396
C	-5.037219	0.268870	-1.242486
C	-5.288372	-0.152933	1.104026
C	-6.402697	0.103247	-1.418650
C	-6.654460	-0.315060	0.928597
C	-7.218051	-0.189338	-0.333824
H	3.611312	0.693746	1.409696
H	1.827420	0.618124	-1.080619
H	6.118340	-0.672115	-0.846691
H	5.232992	-0.938822	0.644714
H	4.505031	-1.329402	-0.920105
H	5.262908	1.112855	-2.530952
H	3.941208	2.178991	-2.078472
H	3.635428	0.472935	-2.418414
H	5.491885	2.800975	-0.070257
H	6.650106	1.554785	-0.508183
H	5.931502	1.554000	1.096706
H	2.437398	2.616744	1.089213
H	2.423070	-1.556973	2.045079
H	-0.079082	-0.412133	-1.354243
H	-0.734106	1.524545	2.429336
H	2.090805	-3.907780	-1.354657
H	-2.457792	-0.644491	-1.641007
H	-3.146267	1.300639	2.112931
H	-4.420388	0.518536	-2.097116
H	-4.864202	-0.279900	2.092534
H	-6.831168	0.211128	-2.406853
H	-7.278961	-0.549658	1.781082
H	-8.283877	-0.317964	-0.471129

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	1.405127
O1	H37	0.961796
O2	C8	1.402362
O2	C12	1.360394
N3	C8	1.446852
N3	C13	1.337757
N3	N4	1.336053
N4	C16	1.307848
N5	C16	1.348824
N5	C13	1.310065
C6	C7	1.546324
C6	C11	1.533990
C6	C9	1.531711
C6	C10	1.529521
C7	C8	1.542528
C7	H26	1.101632
C8	H27	1.093790
C9	H29	1.092120
C9	H28	1.091860
C9	H30	1.088464
C10	H33	1.092252
C10	H31	1.092177
C10	H32	1.090943
C11	H36	1.092952
C11	H35	1.091697
C11	H34	1.088506
C12	C15	1.392058
C12	C14	1.389046
C13	H38	1.078371
C14	C18	1.388331
C14	H39	1.080920
C15	C19	1.381431
C15	H40	1.082712
C16	H41	1.078750
C17	C20	1.476070
C17	C19	1.397128
C17	C18	1.391833
C18	H42	1.082676
C19	H43	1.082736
C20	C21	1.396461
C20	C22	1.396354
C21	C23	1.386721
C21	H44	1.083146
C22	C24	1.386815
C22	H45	1.083138
C23	C25	1.388256
C23	H46	1.082484
C24	C25	1.388217
C24	H47	1.082483
C25	H48	1.082304

Solvation input


CPCM Dielectric	-0.02766731Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.78554056	Eh
Nuclear Repulsion	2135.50123681	Eh
Electronic Energy	-3226.28677737	Eh
One Electron Energy	-5723.52091266	Eh
Two Electron Energy	2497.23413529	Eh
Potential Energy	-2176.78488078	Eh
Kinetic Energy	1085.99934023	Eh
Virial Ratio	2.00440719
Dispersion correction	-0.024422582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.92103	-20.00009	-0.07906
y	6.32894	-5.62171	0.70723
z	-4.69539	5.18390	0.48851
μ [Debye]			2.19401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78554056	Eh
CPCM Dielectric	-0.02766731	Eh
Nuclear Repulsion	2135.50123681	Eh
Dispersion correction	-0.024422582	Eh

Report data

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