bitertanol_RR_CONF51_octanol

Title:	bitertanol_RR_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210601
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_CONF51_octanol
O	-4.583076	0.567175	-0.048001
O	-1.281625	-0.661919	-0.570434
N	-2.167096	1.470740	-0.782001
N	-2.107022	2.654077	-0.168740
N	-2.191937	2.924264	-2.388064
C	-3.882031	-1.448342	1.021515
C	-3.598350	-0.431618	-0.107769
C	-2.203007	0.230600	-0.027173
C	-2.794543	-2.521515	1.111280
C	-4.006564	-0.751880	2.379024
C	-5.208208	-2.142921	0.695346
C	0.047461	-0.518445	-0.319880
C	-2.221021	1.644406	-2.107302
C	0.616527	0.543826	0.371541
C	0.860529	-1.535239	-0.812115
C	-2.123978	3.496149	-1.169085
C	2.824467	-0.428216	0.073041
C	1.991616	0.574853	0.560738
C	2.227125	-1.485849	-0.617425
C	4.286265	-0.369801	0.268428
C	4.832342	0.121807	1.455815
C	5.158957	-0.797591	-0.734141
C	6.206142	0.188606	1.632690
C	6.532831	-0.733758	-0.556164
C	7.063026	-0.238520	0.627344
H	-3.640411	-0.970317	-1.065773
H	-1.963110	0.508906	1.003508
H	-1.840062	-2.138059	1.473656
H	-3.108883	-3.291654	1.818730
H	-2.618832	-3.015344	0.153802
H	-4.202053	-1.492282	3.157419
H	-4.825713	-0.033384	2.403684
H	-3.093462	-0.228004	2.670550
H	-5.161764	-2.663270	-0.264638
H	-6.042547	-1.442661	0.655752
H	-5.442201	-2.889205	1.457188
H	-4.755856	0.906394	-0.930554
H	-2.270219	0.832785	-2.816628
H	0.029212	1.366510	0.756171
H	0.415412	-2.369562	-1.339723
H	-2.078783	4.563108	-1.015877
H	2.414869	1.424640	1.081478
H	2.833220	-2.300389	-0.993558
H	4.179362	0.438657	2.259783
H	4.764436	-1.164039	-1.673977
H	6.607792	0.569079	2.563152
H	7.190702	-1.063410	-1.350083
H	8.135241	-0.185658	0.765012

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	1.403868
O1	H37	0.961157
O2	C8	1.393078
O2	C12	1.360085
N3	C8	1.452240
N3	C13	1.337718
N3	N4	1.334161
N4	C16	1.307694
N5	C16	1.348177
N5	C13	1.310614
C6	C7	1.545796
C6	C11	1.532179
C6	C10	1.530816
C6	C9	1.530486
C7	C8	1.546613
C7	H26	1.099881
C8	H27	1.094216
C9	H29	1.091975
C9	H30	1.091561
C9	H28	1.090591
C10	H33	1.092332
C10	H31	1.091929
C10	H32	1.089885
C11	H34	1.092927
C11	H36	1.091831
C11	H35	1.089979
C12	C15	1.391849
C12	C14	1.389359
C13	H38	1.079024
C14	C18	1.388390
C14	H39	1.081521
C15	C19	1.381278
C15	H40	1.082864
C16	H41	1.078850
C17	C20	1.475955
C17	C19	1.397193
C17	C18	1.391990
C18	H42	1.082798
C19	H43	1.082729
C20	C21	1.396340
C20	C22	1.396331
C21	C23	1.386749
C21	H44	1.083116
C22	C24	1.386824
C22	H45	1.083154
C23	C25	1.388311
C23	H46	1.082516
C24	C25	1.388185
C24	H47	1.082484
C25	H48	1.082309

Solvation input


CPCM Dielectric	-0.03005006Eh
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	-1090.78483509	Eh
Nuclear Repulsion	2135.33584270	Eh
Electronic Energy	-3226.12067779	Eh
One Electron Energy	-5723.23848223	Eh
Two Electron Energy	2497.11780445	Eh
Potential Energy	-2176.78820790	Eh
Kinetic Energy	1086.00337281	Eh
Virial Ratio	2.00440281
Dispersion correction	-0.024259788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.73379	13.77889	0.04510
y	-13.89685	12.52835	-1.36850
z	10.12806	-10.18254	-0.05449
μ [Debye]			3.48308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78483509	Eh
Final Single Point Energy	-1090.80909487
CPCM Dielectric	-0.03005006	Eh
Nuclear Repulsion	2135.3358427	Eh
Dispersion correction	-0.024259788	Eh

Report data

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