bitertanol_RS_CONF1_octanol

Title:	bitertanol_RS_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438659
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_CONF1_octanol
O	3.976946	0.233747	1.370067
O	1.348279	0.426728	0.609068
N	2.228144	-1.637251	-0.013820
N	2.185598	-2.489148	-1.043202
N	2.276473	-3.603329	0.894538
C	3.903000	1.790084	-0.548854
C	3.647333	0.369598	0.012141
C	2.246993	-0.202351	-0.249123
C	3.072726	2.881241	0.131584
C	5.388584	2.100249	-0.335143
C	3.617993	1.804878	-2.052003
C	0.007853	0.335325	0.392405
C	2.286959	-2.315068	1.137991
C	-0.790285	1.070322	1.263979
C	-0.583289	-0.417747	-0.614239
C	2.220103	-3.654563	-0.451724
C	-2.784196	0.304894	0.122145
C	-2.164888	1.053039	1.126393
C	-1.966195	-0.422814	-0.737229
C	-4.253144	0.283645	-0.021658
C	-4.921138	-0.894555	-0.361327
C	-5.009502	1.440333	0.176621
C	-6.300719	-0.914966	-0.501053
C	-6.389463	1.419562	0.038663
C	-7.041504	0.242119	-0.301604
H	4.330030	-0.297501	-0.526402
H	1.979742	-0.078325	-1.301769
H	2.007017	2.800060	-0.079130
H	3.200373	2.895698	1.216714
H	3.394651	3.860922	-0.227549
H	5.635388	3.077001	-0.755575
H	6.028772	1.362665	-0.825366
H	5.657848	2.122718	0.721271
H	4.137947	0.997632	-2.574085
H	3.959268	2.744545	-2.490088
H	2.554163	1.721764	-2.282945
H	3.434604	0.833036	1.894944
H	2.322776	-1.849194	2.108963
H	-0.329163	1.650178	2.053710
H	-0.006406	-1.007332	-1.313773
H	2.193883	-4.576992	-1.010783
H	-2.763154	1.618618	1.829726
H	-2.404365	-1.001759	-1.540405
H	-4.361700	-1.811940	-0.497938
H	-4.516533	2.373526	0.420518
H	-6.798316	-1.841108	-0.758981
H	-6.955721	2.329685	0.189906
H	-8.118247	0.226266	-0.410055

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	1.403946
O1	H37	0.963731
O2	C12	1.360896
O2	C8	1.392810
N3	N4	1.336849
N3	C8	1.454187
N3	C13	1.337746
N4	C16	1.307375
N5	C13	1.311105
N5	C16	1.348415
C6	C10	1.532591
C6	C9	1.530678
C6	C11	1.530002
C6	C7	1.548503
C7	C8	1.535036
C7	H26	1.095958
C8	H27	1.093101
C9	H30	1.091965
C9	H29	1.092708
C9	H28	1.089370
C10	H33	1.090421
C10	H31	1.091659
C10	H32	1.092790
C11	H34	1.092963
C11	H35	1.091495
C11	H36	1.091777
C12	C14	1.391721
C12	C15	1.389208
C13	H38	1.077547
C14	H39	1.082840
C14	C18	1.381580
C15	H40	1.081551
C15	C19	1.388374
C16	H41	1.078939
C17	C18	1.397060
C17	C20	1.476123
C17	C19	1.391836
C18	H42	1.082811
C19	H43	1.082710
C20	C21	1.396333
C20	C22	1.396180
C21	C23	1.386789
C21	H44	1.083157
C22	H45	1.083214
C22	C24	1.386995
C23	C25	1.388304
C23	H46	1.082529
C24	H47	1.082519
C24	C25	1.388276
C25	H48	1.082307

Solvation input


CPCM Dielectric	-0.02784957Eh
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	-1090.78710236	Eh
Nuclear Repulsion	2138.11073576	Eh
Electronic Energy	-3228.89783813	Eh
One Electron Energy	-5728.57926368	Eh
Two Electron Energy	2499.68142556	Eh
Potential Energy	-2176.78489129	Eh
Kinetic Energy	1085.99778893	Eh
Virial Ratio	2.00441006
Dispersion correction	-0.024246785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.56103	-13.88825	-0.32721
y	17.25547	-15.36885	1.88662
z	-5.87145	5.51342	-0.35803
μ [Debye]			4.95134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78710236	Eh
Final Single Point Energy	-1090.81134915
CPCM Dielectric	-0.02784957	Eh
Nuclear Repulsion	2138.11073576	Eh
Dispersion correction	-0.024246785	Eh

Report data

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