bitertanol_RR_CONF54_octanol

Title:	bitertanol_RR_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438717
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_RR_CONF54_octanol
O	-4.579968	0.431590	0.065663
O	-1.249645	-0.598749	-0.634502
N	-2.183624	1.507756	-0.422301
N	-2.527949	1.768117	-1.686755
N	-2.024668	3.661478	-0.600087
C	-3.821752	-1.692120	0.854779
C	-3.563437	-0.519080	-0.117941
C	-2.185039	0.153046	0.079093
C	-3.979597	-1.199474	2.295870
C	-5.118550	-2.380906	0.419704
C	-2.692206	-2.724280	0.803490
C	0.081965	-0.452599	-0.404114
C	-1.891837	2.645465	0.214905
C	0.632978	0.135423	0.727671
C	0.922957	-0.975956	-1.381895
C	-2.413680	3.069465	-1.748731
C	2.870880	-0.346259	-0.085927
C	2.011959	0.179741	0.875282
C	2.294124	-0.923721	-1.219850
C	4.335287	-0.300546	0.092129
C	4.948964	0.790907	0.710481
C	5.142844	-1.352304	-0.345642
C	6.323468	0.826934	0.890391
C	6.517921	-1.314434	-0.169764
C	7.114847	-0.225600	0.451005
H	-3.578473	-0.916408	-1.141885
H	-1.944969	0.225404	1.143534
H	-3.080280	-0.708921	2.675955
H	-4.811719	-0.504501	2.409907
H	-4.172483	-2.046868	2.957014
H	-5.339062	-3.224461	1.077130
H	-5.041408	-2.772718	-0.597690
H	-5.974938	-1.707135	0.453990
H	-2.487110	-3.064858	-0.212969
H	-2.977242	-3.602129	1.387272
H	-1.756971	-2.359062	1.230939
H	-4.706534	0.915778	-0.756586
H	-1.599954	2.683281	1.252987
H	0.025191	0.545902	1.522304
H	0.496157	-1.420206	-2.272427
H	-2.619183	3.616517	-2.655677
H	2.413546	0.617185	1.780619
H	2.923208	-1.323175	-2.005403
H	4.351494	1.632414	1.038917
H	4.694049	-2.222041	-0.809739
H	6.777448	1.685295	1.368923
H	7.123417	-2.144229	-0.511155
H	8.187665	-0.197423	0.590998

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	1.403859
O1	H37	0.962575
O2	C12	1.359273
O2	C8	1.396200
N3	C8	1.444520
N3	C13	1.336246
N3	N4	1.336111
N4	C16	1.307825
N5	C16	1.349516
N5	C13	1.309251
C6	C7	1.545618
C6	C9	1.531130
C6	C10	1.531470
C6	C11	1.530967
C7	C8	1.546143
C7	H26	1.098434
C8	H27	1.093574
C9	H28	1.092647
C9	H30	1.091967
C9	H29	1.090146
C10	H33	1.090203
C10	H32	1.092958
C10	H31	1.091980
C11	H36	1.091220
C11	H34	1.091442
C11	H35	1.092092
C12	C15	1.391843
C12	C14	1.389360
C13	H38	1.079000
C14	C18	1.387567
C14	H39	1.081360
C15	C19	1.381697
C15	H40	1.082850
C16	H41	1.078911
C17	C20	1.475900
C17	C19	1.397101
C17	C18	1.392244
C18	H42	1.082712
C19	H43	1.082776
C20	C21	1.396506
C20	C22	1.396419
C21	C23	1.386696
C21	H44	1.083040
C22	C24	1.386796
C22	H45	1.083165
C23	H46	1.082531
C23	C25	1.388225
C24	H47	1.082466
C24	C25	1.388249
C25	H48	1.082280

Solvation input


CPCM Dielectric	-0.03032086Eh
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	-1090.78587476	Eh
Nuclear Repulsion	2135.48808016	Eh
Electronic Energy	-3226.27395492	Eh
One Electron Energy	-5723.64534521	Eh
Two Electron Energy	2497.37139029	Eh
Potential Energy	-2176.78957767	Eh
Kinetic Energy	1086.00370291	Eh
Virial Ratio	2.00440346
Dispersion correction	-0.024025384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.03669	13.37835	0.34166
y	-15.16774	14.24617	-0.92157
z	9.40000	-8.67962	0.72037
μ [Debye]			3.09741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78587476	Eh
Final Single Point Energy	-1090.80990015
CPCM Dielectric	-0.03032086	Eh
Nuclear Repulsion	2135.48808016	Eh
Dispersion correction	-0.024025384	Eh

Report data

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