bitertanol_RR_CONF3_octanol

Title:	bitertanol_RR_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210622
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_CONF3_octanol
O	-3.592997	-1.557566	-1.087173
O	-1.035600	-1.125368	-0.265105
N	-2.135282	0.921909	-0.434606
N	-2.103346	2.092294	0.211793
N	-2.333523	2.419698	-1.988541
C	-4.584592	-0.584574	0.872305
C	-3.313565	-1.186380	0.237764
C	-2.041920	-0.326005	0.294194
C	-5.226874	0.522298	0.032226
C	-5.597101	-1.728270	1.010965
C	-4.269794	-0.046714	2.269658
C	0.277516	-0.805667	-0.118338
C	-2.272879	1.132392	-1.749333
C	1.170928	-1.669296	-0.746459
C	0.760588	0.282147	0.597894
C	-2.229764	2.960807	-0.757725
C	3.042969	-0.361485	0.058640
C	2.530748	-1.447803	-0.655304
C	2.131735	0.488888	0.678792
C	4.497317	-0.123279	0.142717
C	5.080277	0.364234	1.314133
C	5.326209	-0.378970	-0.951743
C	6.446503	0.591377	1.387459
C	6.692705	-0.155178	-0.877541
C	7.259372	0.332349	0.292223
H	-3.059437	-2.068994	0.843892
H	-1.816550	-0.060900	1.329604
H	-5.427202	0.202313	-0.990427
H	-6.186663	0.798666	0.474495
H	-4.632040	1.434206	-0.004420
H	-5.201417	-2.545462	1.619137
H	-5.884276	-2.141278	0.043353
H	-6.507664	-1.372210	1.496583
H	-3.768452	-0.791855	2.892825
H	-5.194172	0.229196	2.780745
H	-3.645755	0.848667	2.246773
H	-2.962404	-2.230192	-1.364794
H	-2.317022	0.343513	-2.481368
H	0.793004	-2.521844	-1.296883
H	0.105537	0.989371	1.088081
H	-2.242620	4.023598	-0.572306
H	3.202886	-2.148289	-1.134828
H	2.485384	1.355365	1.223515
H	4.465705	0.549565	2.186537
H	4.899192	-0.736864	-1.880562
H	6.878189	0.964467	2.307405
H	7.314962	-0.354176	-1.740698
H	8.325694	0.508566	0.349711

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	1.404037
O1	H37	0.962885
O2	C8	1.401598
O2	C12	1.359420
N3	C8	1.448156
N3	C13	1.338560
N3	N4	1.337405
N4	C16	1.307770
N5	C16	1.348508
N5	C13	1.310746
C6	C7	1.542829
C6	C10	1.533767
C6	C9	1.530825
C6	C11	1.530028
C7	C8	1.536395
C7	H26	1.100445
C8	H27	1.092312
C9	H29	1.092326
C9	H28	1.090110
C9	H30	1.089379
C10	H31	1.092814
C10	H33	1.091663
C10	H32	1.090559
C11	H34	1.093122
C11	H35	1.091701
C11	H36	1.091630
C12	C14	1.392328
C12	C15	1.389131
C13	H38	1.077104
C14	C18	1.380753
C14	H39	1.082881
C15	C19	1.389003
C15	H40	1.081453
C16	H41	1.078921
C17	C20	1.476123
C17	C18	1.397202
C17	C19	1.392146
C18	H42	1.082771
C19	H43	1.082854
C20	C22	1.396525
C20	C21	1.396326
C21	C23	1.386919
C21	H44	1.083114
C22	C24	1.386687
C22	H45	1.083114
C23	C25	1.388306
C23	H46	1.082520
C24	C25	1.388215
C24	H47	1.082517
C25	H48	1.082312

Solvation input


CPCM Dielectric	-0.02805191Eh
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	-1090.78755076	Eh
Nuclear Repulsion	2138.15956384	Eh
Electronic Energy	-3228.94711460	Eh
One Electron Energy	-5729.02651448	Eh
Two Electron Energy	2500.07939988	Eh
Potential Energy	-2176.78095864	Eh
Kinetic Energy	1085.99340788	Eh
Virial Ratio	2.00441452
Dispersion correction	-0.024614076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.32840	19.62658	0.29818
y	-4.61738	3.16907	-1.44831
z	9.00012	-8.07969	0.92043
μ [Debye]			4.42718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78755076	Eh
Final Single Point Energy	-1090.81216484
CPCM Dielectric	-0.02805191	Eh
Nuclear Repulsion	2138.15956384	Eh
Dispersion correction	-0.024614076	Eh

Report data

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