bispyribac-Na_CONF31_octanol

Title:	bispyribac-Na_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430719
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H18N4O8
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
bispyribac-Na_CONF31_octanol
O	2.063991	0.141436	-0.933129
O	-2.363407	1.157897	0.609073
O	0.130466	-1.715147	-0.546466
O	6.050077	-1.685304	0.102817
O	-3.360189	-1.632350	-2.859576
O	4.254193	1.672388	2.763156
O	-6.201388	-1.198130	0.787914
O	-0.830098	-1.104959	1.369609
N	4.027627	-0.767773	-0.430113
N	-2.820546	-0.220855	-1.148050
N	3.111919	0.929419	0.932121
N	-4.260164	0.003214	0.708869
C	-0.139204	0.581958	-0.144725
C	1.048073	1.035917	-0.710198
C	-1.173891	1.506877	0.023703
C	1.216381	2.358273	-1.084709
C	-1.026436	2.826380	-0.354063
C	0.175839	3.249280	-0.901930
C	-0.319254	-0.822424	0.314430
C	3.111847	0.112910	-0.093205
C	-3.175666	0.266331	0.016032
C	5.084694	-0.822013	0.368656
C	-3.657313	-1.099813	-1.687437
C	4.181342	0.868186	1.716783
C	-5.086513	-0.875267	0.156388
C	5.231937	-0.006773	1.484582
C	-4.837999	-1.482035	-1.069287
C	5.911527	-2.542276	-1.026097
C	-2.154135	-1.231947	-3.505253
C	3.180391	2.578085	3.001710
C	-6.473806	-0.599121	2.050954
H	2.153514	2.683242	-1.516420
H	-1.848638	3.516832	-0.221147
H	0.296682	4.283421	-1.194114
H	6.100449	-0.053739	2.125308
H	-5.516939	-2.198533	-1.508261
H	0.000536	-2.608731	-0.191339
H	5.851715	-1.979417	-1.957844
H	6.807161	-3.158277	-1.038048
H	5.035690	-3.185930	-0.940531
H	-2.149572	-0.164278	-3.726100
H	-1.276067	-1.475103	-2.907640
H	-2.121198	-1.790518	-4.437302
H	3.043725	3.271209	2.171418
H	2.242001	2.054206	3.184602
H	3.459394	3.135357	3.892385
H	-6.565395	0.484543	1.974165
H	-7.424703	-1.015783	2.373414
H	-5.708118	-0.842378	2.787939

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	C20	1.343238
O1	C14	1.371818
O2	C21	1.344006
O2	C15	1.370910
O3	H37	0.970304
O3	C19	1.319221
O4	C22	1.322084
O4	C28	1.424094
O5	C29	1.425408
O5	C23	1.321283
O6	C24	1.321720
O6	C30	1.424867
O7	C25	1.321367
O7	C31	1.424182
O8	C19	1.205898
N9	C20	1.314444
N9	C22	1.326033
N10	C21	1.310934
N10	C23	1.328038
N11	C24	1.327821
N11	C20	1.310717
N12	C21	1.313541
N12	C25	1.326581
C13	C19	1.488466
C13	C15	1.398006
C13	C14	1.391210
C14	C16	1.384634
C15	C17	1.380412
C16	H32	1.081757
C16	C18	1.382038
C17	H33	1.081853
C17	C18	1.387252
C18	H34	1.081398
C22	C26	1.389816
C23	C27	1.386442
C24	C26	1.386802
C25	C27	1.390038
C26	H35	1.080300
C27	H36	1.080290
C28	H38	1.090202
C28	H39	1.087088
C28	H40	1.090276
C29	H42	1.089619
C29	H43	1.087107
C29	H41	1.090280
C30	H46	1.087059
C30	H44	1.090176
C30	H45	1.090172
C31	H47	1.090235
C31	H49	1.090229
C31	H48	1.087103

Solvation input


CPCM Dielectric	-0.03967323Eh
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	-1555.84885162	Eh
Nuclear Repulsion	3141.88194951	Eh
Electronic Energy	-4697.73080113	Eh
One Electron Energy	-8375.19619882	Eh
Two Electron Energy	3677.46539769	Eh
Potential Energy	-3105.58693045	Eh
Kinetic Energy	1549.73807883	Eh
Virial Ratio	2.00394310
Dispersion correction	-0.024268188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.74266	-1.14451	0.59815
y	0.78261	-0.21794	0.56467
z	-1.16265	0.17210	-0.99055
μ [Debye]			3.27274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84885162	Eh
Final Single Point Energy	-1555.87311981
CPCM Dielectric	-0.03967323	Eh
Nuclear Repulsion	3141.88194951	Eh
Dispersion correction	-0.024268188	Eh

Report data

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