bitertanol_RS_CONF99_octanol

Title:	bitertanol_RS_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210423
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_RS_CONF99_octanol
O	3.224433	2.364079	0.636785
O	1.154104	0.829565	0.994991
N	2.091130	-1.084858	0.096588
N	2.619703	-1.737696	1.134621
N	1.620901	-3.170383	-0.266808
C	4.459076	0.946190	-0.813657
C	3.433550	1.008023	0.340743
C	2.067519	0.356551	0.033656
C	5.776573	1.531259	-0.292383
C	4.729718	-0.493266	-1.256315
C	3.997746	1.763557	-2.023086
C	-0.172245	0.633313	0.720455
C	1.485403	-1.952083	-0.724068
C	-0.923913	-0.140963	1.591041
C	-0.772348	1.219962	-0.386362
C	2.321330	-2.982090	0.871595
C	-2.901366	0.253525	0.247969
C	-2.278945	-0.317534	1.357976
C	-2.123087	1.023298	-0.617634
C	-4.342554	0.057224	-0.005315
C	-4.817491	-0.144701	-1.302440
C	-5.262798	0.073456	1.044036
C	-6.171325	-0.324397	-1.543070
C	-6.616835	-0.105920	0.803262
C	-7.077044	-0.305465	-0.491189
H	3.864160	0.482079	1.204428
H	1.736078	0.610262	-0.977696
H	5.681701	2.577506	-0.002674
H	6.144678	0.975306	0.573726
H	6.546035	1.474914	-1.065129
H	4.983456	-1.143879	-0.417113
H	5.577682	-0.507952	-1.943850
H	3.892596	-0.941133	-1.792441
H	3.058891	1.399842	-2.448108
H	4.742965	1.700045	-2.818896
H	3.867106	2.819054	-1.785036
H	2.724851	2.433824	1.455850
H	0.978879	-1.651094	-1.628261
H	-0.451081	-0.605096	2.447336
H	-0.202764	1.851388	-1.057245
H	2.619435	-3.789029	1.522754
H	-2.849335	-0.935856	2.039788
H	-2.580037	1.505809	-1.472456
H	-4.122344	-0.183109	-2.132144
H	-4.923281	0.250421	2.057247
H	-6.517785	-0.487123	-2.555592
H	-7.315029	-0.080977	1.630027
H	-8.133787	-0.444578	-0.679124

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	1.403659
O1	H37	0.961932
O2	C8	1.407918
O2	C12	1.368608
N3	C8	1.442975
N3	C13	1.338828
N3	N4	1.335327
N4	C16	1.306417
N5	C16	1.349821
N5	C13	1.308320
C6	C7	1.545369
C6	C9	1.532916
C6	C11	1.530893
C6	C10	1.530107
C7	C8	1.544266
C7	H26	1.099088
C8	H27	1.094100
C9	H29	1.093037
C9	H30	1.091963
C9	H28	1.089754
C10	H32	1.091771
C10	H31	1.091760
C10	H33	1.090316
C11	H34	1.092877
C11	H35	1.092107
C11	H36	1.089866
C12	C15	1.389001
C12	C14	1.386517
C13	H38	1.079225
C14	C18	1.386221
C14	H39	1.082696
C15	C19	1.384435
C15	H40	1.083148
C16	H41	1.078900
C17	C20	1.476384
C17	C19	1.395542
C17	C18	1.394859
C18	H42	1.082836
C19	H43	1.082747
C20	C21	1.396020
C20	C22	1.395797
C21	C23	1.386744
C21	H44	1.083104
C22	C24	1.386926
C22	H45	1.083137
C23	C25	1.388214
C23	H46	1.082458
C24	C25	1.388241
C24	H47	1.082422
C25	H48	1.082302

Solvation input


CPCM Dielectric	-0.02926990Eh
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	-1090.78409805	Eh
Nuclear Repulsion	2144.94710094	Eh
Electronic Energy	-3235.73119898	Eh
One Electron Energy	-5742.63526362	Eh
Two Electron Energy	2506.90406463	Eh
Potential Energy	-2176.79629335	Eh
Kinetic Energy	1086.01219530	Eh
Virial Ratio	2.00439397
Dispersion correction	-0.024678970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.49832	-19.03291	-0.53458
y	6.88932	-6.32418	0.56514
z	-9.22752	8.56498	-0.66254
μ [Debye]			2.59727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78409805	Eh
Final Single Point Energy	-1090.80877702
CPCM Dielectric	-0.0292699	Eh
Nuclear Repulsion	2144.94710094	Eh
Dispersion correction	-0.024678970	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License