bitertanol_RS_CONF10_water

Title:	bitertanol_RS_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438639
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_CONF10_water
O	2.983498	2.415545	0.571298
O	1.062652	0.631209	0.919041
N	2.213949	-1.123048	-0.080524
N	2.061537	-1.806482	-1.220465
N	2.609469	-3.188201	0.459023
C	4.556176	0.954740	-0.475092
C	3.321746	1.053870	0.449815
C	2.054099	0.312844	-0.023548
C	5.647237	1.857950	0.114181
C	5.124895	-0.467413	-0.516087
C	4.238521	1.413996	-1.899098
C	-0.257227	0.479574	0.619110
C	2.539594	-1.959878	0.908473
C	-1.146274	0.918715	1.596214
C	-0.746173	-0.070029	-0.559056
C	2.312575	-3.033774	-0.847050
C	-3.024780	0.249060	0.222259
C	-2.508372	0.805094	1.395230
C	-2.117970	-0.179597	-0.742540
C	-4.480142	0.114721	0.017766
C	-5.012598	-1.014730	-0.607055
C	-5.358663	1.110871	0.448320
C	-6.380769	-1.144632	-0.794312
C	-6.726881	0.980865	0.261301
C	-7.244329	-0.147699	-0.360385
H	3.607857	0.638453	1.428840
H	1.774769	0.640331	-1.028624
H	5.375615	2.912104	0.104530
H	5.881347	1.579781	1.144561
H	6.564777	1.752113	-0.466961
H	5.262202	-0.882340	0.484845
H	6.107361	-0.447966	-0.991400
H	4.519251	-1.160734	-1.097502
H	3.542259	0.744227	-2.407358
H	5.150899	1.430305	-2.497715
H	3.817203	2.419259	-1.925036
H	2.330728	2.510295	1.272677
H	2.709051	-1.646197	1.926204
H	-0.765449	1.342604	2.516617
H	-0.095061	-0.423982	-1.345494
H	2.275120	-3.854762	-1.545243
H	-3.177674	1.137218	2.178590
H	-2.476449	-0.597625	-1.674619
H	-4.355339	-1.811616	-0.932111
H	-4.970938	2.005602	0.919356
H	-6.772757	-2.031650	-1.274501
H	-7.389824	1.767128	0.597899
H	-8.311628	-0.249220	-0.505973

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	1.408307
O1	H37	0.962818
O2	C8	1.404563
O2	C12	1.361996
N3	N4	1.337825
N3	C13	1.335831
N3	C8	1.445885
N4	C16	1.307174
N5	C13	1.309834
N5	C16	1.348266
C6	C11	1.529580
C6	C7	1.545670
C6	C9	1.534094
C6	C10	1.532201
C7	H26	1.101327
C7	C8	1.542764
C8	H27	1.093367
C9	H28	1.088629
C9	H29	1.092643
C9	H30	1.091241
C10	H33	1.088826
C10	H32	1.091577
C10	H31	1.092192
C11	H34	1.091650
C11	H36	1.090291
C11	H35	1.091349
C12	C14	1.392114
C12	C15	1.388959
C13	H38	1.078373
C14	C18	1.381526
C14	H39	1.082521
C15	C19	1.388344
C15	H40	1.080608
C16	H41	1.078377
C17	C20	1.475786
C17	C19	1.391721
C17	C18	1.397037
C18	H42	1.082555
C19	H43	1.082601
C20	C21	1.396270
C20	C22	1.396242
C21	H44	1.082903
C21	C23	1.387023
C22	C24	1.387047
C22	H45	1.082935
C23	H46	1.082145
C23	C25	1.388490
C24	H47	1.082128
C24	C25	1.388489
C25	H48	1.081956

Solvation input


CPCM Dielectric	-0.03263612Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.77556862	Eh
Nuclear Repulsion	2132.75066857	Eh
Electronic Energy	-3223.52623719	Eh
One Electron Energy	-5718.02564078	Eh
Two Electron Energy	2494.49940360	Eh
Potential Energy	-2176.78252005	Eh
Kinetic Energy	1086.00695143	Eh
Virial Ratio	2.00439096
Dispersion correction	-0.024347816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.47468	-19.54958	-0.07490
y	7.44969	-6.75131	0.69838
z	-4.61691	5.16031	0.54340
μ [Debye]			2.25725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77556862	Eh
Final Single Point Energy	-1090.79991643
CPCM Dielectric	-0.03263612	Eh
Nuclear Repulsion	2132.75066857	Eh
Dispersion correction	-0.024347816	Eh

Report data

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