bitertanol_RR_CONF85_octanol

Title:	bitertanol_RR_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210582
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_CONF85_octanol
O	-4.424955	0.846044	0.519533
O	-1.333400	-0.643129	-0.345771
N	-2.131415	1.505809	-0.716638
N	-2.232675	1.423495	-2.043713
N	-2.085606	3.561929	-1.395000
C	-3.911301	-1.523675	0.889752
C	-3.651681	-0.239531	0.060413
C	-2.222474	0.319150	0.112830
C	-3.335864	-2.764310	0.201162
C	-3.351471	-1.405397	2.306299
C	-5.431364	-1.716855	0.970365
C	0.006382	-0.489703	-0.180808
C	-2.055511	2.784850	-0.341503
C	0.612943	0.552469	0.508881
C	0.794578	-1.486293	-0.750053
C	-2.195996	2.678082	-2.407909
C	2.802071	-0.400458	0.059768
C	1.996734	0.587245	0.618331
C	2.169317	-1.440634	-0.625230
C	4.271530	-0.354780	0.190454
C	5.002587	-1.519281	0.432489
C	4.964323	0.851901	0.079443
C	6.382675	-1.478333	0.562191
C	6.344581	0.892945	0.209775
C	7.059961	-0.271700	0.452419
H	-3.884269	-0.464868	-0.989842
H	-1.997353	0.640303	1.136414
H	-2.249159	-2.794507	0.203246
H	-3.682711	-3.663549	0.714193
H	-3.669803	-2.838412	-0.836495
H	-2.259808	-1.383803	2.324385
H	-3.656360	-2.264254	2.907973
H	-3.714806	-0.510774	2.814856
H	-5.893474	-1.727594	-0.020648
H	-5.923271	-0.946982	1.565156
H	-5.661894	-2.675613	1.438270
H	-5.303108	0.790799	0.133108
H	-1.978052	3.095667	0.688784
H	0.046363	1.341796	0.981779
H	0.325040	-2.294709	-1.296394
H	-2.243960	2.970632	-3.445364
H	2.445037	1.401256	1.174273
H	2.758747	-2.220594	-1.090652
H	4.487887	-2.465812	0.542941
H	4.424296	1.766623	-0.132033
H	6.928942	-2.391951	0.758376
H	6.863067	1.838053	0.112853
H	8.136912	-0.239446	0.554434

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	1.409687
O1	H37	0.961004
O2	C8	1.388074
O2	C12	1.358590
N3	C8	1.450679
N3	C13	1.335078
N3	N4	1.333476
N4	C16	1.306894
N5	C16	1.348835
N5	C13	1.309432
C6	C7	1.550558
C6	C11	1.534408
C6	C9	1.531163
C6	C10	1.527745
C7	C8	1.535417
C7	H26	1.099049
C8	H27	1.096149
C9	H30	1.092583
C9	H29	1.091849
C9	H28	1.087126
C10	H32	1.092064
C10	H31	1.092026
C10	H33	1.091326
C11	H34	1.093512
C11	H36	1.091465
C11	H35	1.090162
C12	C15	1.392295
C12	C14	1.389140
C13	H38	1.078934
C14	C18	1.388548
C14	H39	1.080594
C15	C19	1.381149
C15	H40	1.082816
C16	H41	1.078981
C17	C20	1.475966
C17	C19	1.396985
C17	C18	1.391444
C18	H42	1.082895
C19	H43	1.082766
C20	C21	1.396097
C20	C22	1.395838
C21	C23	1.386774
C21	H44	1.083068
C22	C24	1.387005
C22	H45	1.083082
C23	C25	1.388067
C23	H46	1.082402
C24	C25	1.388180
C24	H47	1.082336
C25	H48	1.082253

Solvation input


CPCM Dielectric	-0.03224835Eh
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	-1090.78503481	Eh
Nuclear Repulsion	2137.58623107	Eh
Electronic Energy	-3228.37126588	Eh
One Electron Energy	-5728.21708391	Eh
Two Electron Energy	2499.84581803	Eh
Potential Energy	-2176.80534915	Eh
Kinetic Energy	1086.02031434	Eh
Virial Ratio	2.00438732
Dispersion correction	-0.024057418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.65345	14.13619	-0.51725
y	-14.18778	13.15655	-1.03123
z	9.89879	-8.79248	1.10630
μ [Debye]			4.06283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78503481	Eh
Final Single Point Energy	-1090.80909223
CPCM Dielectric	-0.03224835	Eh
Nuclear Repulsion	2137.58623107	Eh
Dispersion correction	-0.024057418	Eh

Report data

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