bitertanol_RR_CONF40_octanol

Title:	bitertanol_RR_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210611
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_CONF40_octanol
O	-3.762092	-0.934779	-1.410072
O	-1.075094	-1.002067	-0.596083
N	-2.160166	1.043393	-0.337419
N	-2.091509	2.059310	0.530259
N	-2.269371	2.829155	-1.560991
C	-4.490073	-0.889355	0.941376
C	-3.357620	-1.142251	-0.081016
C	-2.073411	-0.330900	0.122983
C	-5.013769	0.545580	0.928691
C	-5.644572	-1.832124	0.582101
C	-3.997204	-1.248613	2.344380
C	0.237212	-0.729529	-0.371162
C	-2.255336	1.519361	-1.585351
C	1.138873	-1.495814	-1.105793
C	0.715501	0.225428	0.518127
C	-2.169185	3.107637	-0.245272
C	3.003247	-0.360046	-0.056866
C	2.498339	-1.312818	-0.945458
C	2.085593	0.398761	0.662917
C	4.457049	-0.171431	0.115212
C	5.002473	1.103770	0.274941
C	5.321467	-1.267895	0.126561
C	6.368483	1.276362	0.442075
C	6.687393	-1.095329	0.292534
C	7.217312	0.177808	0.451493
H	-3.046185	-2.186053	0.069865
H	-1.833387	-0.277805	1.187235
H	-5.278328	0.875657	-0.077297
H	-5.916730	0.616371	1.539065
H	-4.297923	1.256083	1.341023
H	-6.114118	-1.571402	-0.367918
H	-6.425714	-1.777241	1.342000
H	-5.321556	-2.874752	0.525915
H	-3.245844	-0.553182	2.720451
H	-3.566501	-2.251480	2.379544
H	-4.824312	-1.228245	3.055400
H	-4.260793	-1.700382	-1.710103
H	-2.298346	0.896963	-2.463042
H	0.768450	-2.234722	-1.805334
H	0.058754	0.845919	1.111716
H	-2.148300	4.111065	0.150469
H	3.176224	-1.912522	-1.539912
H	2.432888	1.135965	1.375947
H	4.358343	1.974198	0.248333
H	4.922736	-2.269996	0.026446
H	6.771338	2.274436	0.556946
H	7.338079	-1.960310	0.305877
H	8.283219	0.312619	0.581780

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	1.404647
O1	H37	0.961701
O2	C8	1.401484
O2	C12	1.359049
N3	C8	1.451957
N3	C13	1.339006
N3	N4	1.337784
N4	C16	1.306320
N5	C16	1.348594
N5	C13	1.310096
C6	C7	1.546509
C6	C10	1.533219
C6	C11	1.529839
C6	C9	1.527566
C7	C8	1.532677
C7	H26	1.099672
C8	H27	1.092274
C9	H29	1.092203
C9	H28	1.091308
C9	H30	1.089618
C10	H33	1.092964
C10	H31	1.091323
C10	H32	1.091165
C11	H35	1.092009
C11	H36	1.090904
C11	H34	1.090686
C12	C14	1.392791
C12	C15	1.389798
C13	H38	1.076834
C14	C18	1.381066
C14	H39	1.082846
C15	C19	1.388582
C15	H40	1.081052
C16	H41	1.078849
C17	C20	1.476051
C17	C18	1.397248
C17	C19	1.391389
C18	H42	1.082843
C19	H43	1.082818
C20	C22	1.396274
C20	C21	1.396115
C21	C23	1.386977
C21	H44	1.083170
C22	C24	1.386752
C22	H45	1.083151
C23	C25	1.388316
C23	H46	1.082423
C24	C25	1.388150
C24	H47	1.082480
C25	H48	1.082269

Solvation input


CPCM Dielectric	-0.02952371Eh
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	-1090.78548819	Eh
Nuclear Repulsion	2135.72216639	Eh
Electronic Energy	-3226.50765458	Eh
One Electron Energy	-5724.61408895	Eh
Two Electron Energy	2498.10643437	Eh
Potential Energy	-2176.79936019	Eh
Kinetic Energy	1086.01387199	Eh
Virial Ratio	2.00439370
Dispersion correction	-0.024196957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.28391	18.71567	-0.56824
y	-8.04868	6.15799	-1.89069
z	9.84124	-9.12706	0.71419
μ [Debye]			5.33636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78548819	Eh
Final Single Point Energy	-1090.80968515
CPCM Dielectric	-0.02952371	Eh
Nuclear Repulsion	2135.72216639	Eh
Dispersion correction	-0.024196957	Eh

Report data

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