bitertanol_RR_CONF59_octanol

Title:	bitertanol_RR_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210593
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_CONF59_octanol
O	-3.569328	-1.041614	-1.625629
O	-1.051647	-1.036498	-0.599042
N	-2.068263	0.979282	-0.015984
N	-2.363859	1.504220	-1.210445
N	-1.989964	3.125719	0.281569
C	-4.624213	-0.773457	0.583959
C	-3.365555	-1.140904	-0.241755
C	-2.055471	-0.454674	0.182847
C	-4.333633	-0.915876	2.079288
C	-5.168312	0.628569	0.299880
C	-5.709182	-1.788419	0.205359
C	0.260966	-0.790656	-0.352797
C	-1.845327	1.961965	0.863719
C	0.764165	-0.221488	0.810148
C	1.139326	-1.178347	-1.361252
C	-2.307470	2.791124	-0.984990
C	3.026633	-0.414753	-0.051040
C	2.133359	-0.034833	0.946099
C	2.499927	-0.998994	-1.205299
C	4.480038	-0.209591	0.103452
C	4.981316	0.970876	0.654736
C	5.386556	-1.190939	-0.301715
C	6.347563	1.164303	0.795920
C	6.752632	-0.997770	-0.159949
C	7.239215	0.180913	0.389186
H	-3.177714	-2.202594	-0.040166
H	-1.887687	-0.623208	1.249660
H	-5.259959	-0.836779	2.651281
H	-3.888309	-1.884731	2.319809
H	-3.667853	-0.138384	2.460115
H	-6.130544	0.752248	0.801248
H	-5.346323	0.798793	-0.763127
H	-4.527198	1.428279	0.671241
H	-5.977954	-1.723999	-0.849447
H	-6.616291	-1.610655	0.786032
H	-5.390076	-2.814200	0.405366
H	-3.480740	-0.116801	-1.895504
H	-1.594037	1.786114	1.898357
H	0.128290	0.061506	1.637219
H	0.747951	-1.617346	-2.270431
H	-2.497606	3.515231	-1.761599
H	2.503055	0.397835	1.867341
H	3.158913	-1.296222	-2.011572
H	4.299813	1.757305	0.955644
H	5.022550	-2.124768	-0.712697
H	6.716117	2.091173	1.216579
H	7.438275	-1.774917	-0.472713
H	8.305312	0.332011	0.498812

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	1.402316
O1	H37	0.967450
O2	C8	1.399118
O2	C12	1.357950
N3	C8	1.447732
N3	N4	1.337787
N3	C13	1.337626
N4	C16	1.307720
N5	C16	1.347938
N5	C13	1.309252
C6	C7	1.549529
C6	C11	1.533181
C6	C10	1.530497
C6	C9	1.529944
C7	C8	1.538674
C7	H26	1.096863
C8	H27	1.092998
C9	H29	1.093089
C9	H30	1.092147
C9	H28	1.091564
C10	H31	1.092042
C10	H32	1.091168
C10	H33	1.090171
C11	H36	1.092730
C11	H35	1.091617
C11	H34	1.090415
C12	C15	1.392409
C12	C14	1.389101
C13	H38	1.079141
C14	C18	1.388530
C14	H39	1.080957
C15	C19	1.381204
C15	H40	1.082821
C16	H41	1.078705
C17	C20	1.475922
C17	C19	1.396807
C17	C18	1.391605
C18	H42	1.082850
C19	H43	1.082905
C20	C22	1.396058
C20	C21	1.395957
C21	C23	1.387075
C21	H44	1.083265
C22	C24	1.386930
C22	H45	1.083256
C23	C25	1.388356
C23	H46	1.082531
C24	C25	1.388382
C24	H47	1.082536
C25	H48	1.082318

Solvation input


CPCM Dielectric	-0.03240230Eh
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	-1090.78515049	Eh
Nuclear Repulsion	2142.18281538	Eh
Electronic Energy	-3232.96796588	Eh
One Electron Energy	-5736.94969336	Eh
Two Electron Energy	2503.98172748	Eh
Potential Energy	-2176.78920962	Eh
Kinetic Energy	1086.00405912	Eh
Virial Ratio	2.00440246
Dispersion correction	-0.024706895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.06253	20.13007	0.06753
y	-5.38247	5.12580	-0.25667
z	8.13390	-6.49555	1.63836
μ [Debye]			4.21866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78515049	Eh
Final Single Point Energy	-1090.80985739
CPCM Dielectric	-0.0324023	Eh
Nuclear Repulsion	2142.18281538	Eh
Dispersion correction	-0.024706895	Eh

Report data

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