bitertanol_RS_CONF93_octanol

Title:	bitertanol_RS_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438644
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_RS_CONF93_octanol
O	3.385045	2.251864	0.840077
O	1.183254	0.871638	0.983325
N	1.980564	-1.004007	-0.112150
N	2.377435	-1.813524	0.873028
N	1.367020	-2.984495	-0.746864
C	4.565434	0.863593	-0.684329
C	3.487313	0.915413	0.421808
C	2.085000	0.430381	-0.004735
C	4.238673	1.814426	-1.838302
C	5.894964	1.289455	-0.051692
C	4.746704	-0.551580	-1.237372
C	-0.146343	0.675762	0.727803
C	1.365689	-1.715343	-1.064825
C	-0.883404	-0.079366	1.627597
C	-0.765193	1.235581	-0.382521
C	1.996912	-2.988590	0.447170
C	-2.881358	0.275420	0.304858
C	-2.240750	-0.265337	1.419732
C	-2.118907	1.028206	-0.588847
C	-4.323350	0.057806	0.074214
C	-4.810309	-0.189974	-1.210397
C	-5.231407	0.092130	1.133685
C	-6.163823	-0.398736	-1.428718
C	-6.585152	-0.115815	0.915163
C	-7.057220	-0.362737	-0.366787
H	3.820452	0.272020	1.248294
H	1.819315	0.832359	-0.987148
H	3.309086	1.555035	-2.351120
H	4.160471	2.851558	-1.512221
H	5.029465	1.769461	-2.590280
H	5.868087	2.310337	0.327935
H	6.697103	1.235842	-0.790725
H	6.171915	0.631290	0.775871
H	5.631700	-0.580983	-1.876288
H	3.911532	-0.881264	-1.855202
H	4.896609	-1.288866	-0.446038
H	2.872080	2.288947	1.652981
H	0.951523	-1.270560	-1.956700
H	-0.395594	-0.523148	2.486161
H	-0.209308	1.850599	-1.079384
H	2.176869	-3.886271	1.018000
H	-2.798184	-0.870055	2.124128
H	-2.589884	1.487362	-1.448950
H	-4.124469	-0.243277	-2.047032
H	-4.882759	0.304107	2.137015
H	-6.519481	-0.598084	-2.431451
H	-7.273712	-0.077522	1.749477
H	-8.113566	-0.525495	-0.537167

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	1.404104
O1	H37	0.961936
O2	C12	1.368023
O2	C8	1.408587
N3	C8	1.442191
N3	N4	1.335440
N3	C13	1.338529
N4	C16	1.306496
N5	C16	1.349999
N5	C13	1.308376
C6	C7	1.545500
C6	C10	1.532722
C6	C9	1.530526
C6	C11	1.530173
C7	C8	1.543916
C7	H26	1.099097
C8	H27	1.094217
C9	H30	1.092174
C9	H29	1.089994
C9	H28	1.092885
C10	H31	1.089513
C10	H32	1.092003
C10	H33	1.093043
C11	H34	1.091923
C11	H36	1.091912
C11	H35	1.089916
C12	C14	1.386761
C12	C15	1.388954
C13	H38	1.079262
C14	C18	1.385706
C14	H39	1.082605
C15	C19	1.384961
C15	H40	1.082993
C16	H41	1.078917
C17	C19	1.395252
C17	C20	1.476446
C17	C18	1.394898
C18	H42	1.082862
C19	H43	1.082784
C20	C22	1.395788
C20	C21	1.395976
C21	H44	1.083132
C21	C23	1.386811
C22	H45	1.083125
C22	C24	1.386946
C23	H46	1.082454
C23	C25	1.388219
C24	C25	1.388242
C24	H47	1.082433
C25	H48	1.082306

Solvation input


CPCM Dielectric	-0.02967062Eh
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	-1090.78397121	Eh
Nuclear Repulsion	2150.16614605	Eh
Electronic Energy	-3240.95011727	Eh
One Electron Energy	-5753.14438521	Eh
Two Electron Energy	2512.19426794	Eh
Potential Energy	-2176.79663763	Eh
Kinetic Energy	1086.01266641	Eh
Virial Ratio	2.00439342
Dispersion correction	-0.024811048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.51767	-19.92941	-0.41174
y	6.27570	-5.67231	0.60339
z	-7.80914	7.25101	-0.55814
μ [Debye]			2.33670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78397121	Eh
Final Single Point Energy	-1090.80878226
CPCM Dielectric	-0.02967062	Eh
Nuclear Repulsion	2150.16614605	Eh
Dispersion correction	-0.024811048	Eh

Report data

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