bitertanol_RS_CONF64_octanol

Title:	bitertanol_RS_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210447
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_CONF64_octanol
O	3.182600	2.260450	0.950867
O	1.107364	0.657063	0.938209
N	2.098053	-1.014141	-0.319326
N	2.402306	-1.905859	0.626723
N	1.877897	-2.940589	-1.288529
C	4.633686	0.922765	-0.381106
C	3.408312	0.928516	0.561712
C	2.086670	0.399202	-0.035137
C	4.387793	1.766714	-1.633556
C	5.813266	1.516486	0.399132
C	5.034395	-0.495296	-0.798009
C	-0.212608	0.502580	0.652849
C	1.778649	-1.647269	-1.455349
C	-0.749678	0.477336	-0.628139
C	-1.058826	0.392435	1.752103
C	2.260493	-3.044509	0.001974
C	-2.985010	0.229290	0.291118
C	-2.120035	0.337520	-0.794668
C	-2.422522	0.265085	1.569455
C	-4.441612	0.085959	0.098014
C	-5.090126	0.726607	-0.960154
C	-5.208260	-0.692786	0.967580
C	-6.457559	0.590546	-1.144731
C	-6.576851	-0.824567	0.786357
C	-7.208191	-0.184748	-0.271480
H	3.650733	0.301118	1.431418
H	1.869826	0.915652	-0.974511
H	3.612533	1.345088	-2.277418
H	4.102367	2.791419	-1.393354
H	5.297615	1.815992	-2.235175
H	6.026391	0.938176	1.302039
H	5.643052	2.550195	0.697053
H	6.714149	1.497197	-0.217388
H	4.357631	-0.939150	-1.527449
H	5.106115	-1.170421	0.056552
H	6.018046	-0.470363	-1.271348
H	2.623953	2.269373	1.733918
H	1.499022	-1.132616	-2.361748
H	-0.136976	0.574187	-1.513497
H	-0.643386	0.419493	2.751667
H	2.436148	-3.989132	0.492516
H	-2.508910	0.296110	-1.804124
H	-3.057796	0.207905	2.444259
H	-4.527014	1.356104	-1.638111
H	-4.731636	-1.219870	1.784975
H	-6.938936	1.099876	-1.969754
H	-7.150179	-1.437015	1.470470
H	-8.275976	-0.288939	-0.413990

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	1.405858
O1	H37	0.961943
O2	C8	1.404612
O2	C12	1.359272
N3	C8	1.441677
N3	C13	1.339186
N3	N4	1.335193
N4	C16	1.306501
N5	C16	1.350029
N5	C13	1.307806
C6	C7	1.546118
C6	C10	1.533846
C6	C11	1.531428
C6	C9	1.530145
C7	C8	1.543742
C7	H26	1.099447
C8	H27	1.093693
C9	H28	1.092408
C9	H30	1.091856
C9	H29	1.090498
C10	H31	1.093209
C10	H33	1.091815
C10	H32	1.089167
C11	H36	1.091898
C11	H35	1.091427
C11	H34	1.089541
C12	C15	1.391609
C12	C14	1.389249
C13	H38	1.079175
C14	C18	1.387501
C14	H39	1.081038
C15	C19	1.381754
C15	H40	1.082798
C16	H41	1.078795
C17	C20	1.476321
C17	C19	1.397075
C17	C18	1.392418
C18	H42	1.082562
C19	H43	1.082647
C20	C21	1.396682
C20	C22	1.396545
C21	C23	1.386526
C21	H44	1.083045
C22	C24	1.386813
C22	H45	1.083108
C23	C25	1.388199
C23	H46	1.082499
C24	C25	1.388156
C24	H47	1.082501
C25	H48	1.082280

Solvation input


CPCM Dielectric	-0.03112988Eh
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	-1090.78428538	Eh
Nuclear Repulsion	2136.97004942	Eh
Electronic Energy	-3227.75433481	Eh
One Electron Energy	-5726.64508441	Eh
Two Electron Energy	2498.89074960	Eh
Potential Energy	-2176.78417966	Eh
Kinetic Energy	1085.99989427	Eh
Virial Ratio	2.00440552
Dispersion correction	-0.024324517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.95273	-20.13939	-0.18666
y	7.30003	-6.54560	0.75443
z	-4.99309	4.63730	-0.35579
μ [Debye]			2.17259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78428538	Eh
Final Single Point Energy	-1090.8086099
CPCM Dielectric	-0.03112988	Eh
Nuclear Repulsion	2136.97004942	Eh
Dispersion correction	-0.024324517	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License