bispyribac-Na_CONF16_water

Title:	bispyribac-Na_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430702
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_CONF16_water
O	1.980750	1.318698	1.411503
O	-2.582623	1.740689	-0.014662
O	-1.698962	0.281070	2.139466
O	5.325604	-1.604739	2.184058
O	-1.827823	-2.357595	-1.882829
O	3.823200	-0.876780	-2.147904
O	-6.051046	-1.113987	-0.403422
O	0.178103	-0.763949	1.534406
N	3.622327	-0.122753	1.803936
N	-2.157689	-0.287126	-0.970656
N	2.853305	0.237268	-0.401046
N	-4.298610	0.343388	-0.195954
C	-0.272960	1.400876	0.659694
C	1.029899	1.889844	0.598944
C	-1.251464	2.077068	-0.074995
C	1.361698	3.000593	-0.153992
C	-0.932611	3.172022	-0.854879
C	0.373787	3.635215	-0.885068
C	-0.557150	0.190074	1.474226
C	2.848562	0.430448	0.895370
C	-3.016152	0.531540	-0.414261
C	4.509197	-0.992300	1.338949
C	-2.642480	-1.469494	-1.334943
C	3.751872	-0.631577	-0.847706
C	-4.769109	-0.836557	-0.580366
C	4.630737	-1.300250	-0.009768
C	-3.973753	-1.814606	-1.164917
C	5.209064	-1.332636	3.577966
C	-0.456394	-2.004725	-2.060369
C	2.944619	-0.178461	-3.025939
C	-6.894881	-0.137219	0.201928
H	2.378167	3.369100	-0.157736
H	-1.708028	3.668758	-1.421893
H	0.620172	4.500526	-1.484189
H	5.360406	-2.005989	-0.378731
H	-4.366235	-2.775334	-1.464016
H	-1.860803	-0.538135	2.634046
H	5.958384	-1.954006	4.060744
H	5.412531	-0.286721	3.805271
H	4.224416	-1.599673	3.960654
H	0.022234	-2.887028	-2.476572
H	-0.349748	-1.173251	-2.757449
H	0.017104	-1.746593	-1.113781
H	3.189185	-0.527649	-4.025088
H	1.899578	-0.402186	-2.813168
H	3.093007	0.899547	-2.974337
H	-6.573014	0.102394	1.214858
H	-6.942026	0.777744	-0.387698
H	-7.882859	-0.587731	0.239373

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	1.344797
O1	C14	1.374983
O2	C15	1.374327
O2	C21	1.345239
O3	C19	1.324598
O3	H37	0.970515
O4	C22	1.325070
O4	C28	1.424992
O5	C29	1.427184
O5	C23	1.323846
O6	C24	1.325039
O6	C30	1.424956
O7	C31	1.425686
O7	C25	1.323495
O8	C19	1.205976
N9	C20	1.315384
N9	C22	1.326221
N10	C23	1.328805
N10	C21	1.310247
N11	C20	1.310739
N11	C24	1.327335
N12	C21	1.314442
N12	C25	1.327182
C13	C15	1.398025
C13	C19	1.486697
C13	C14	1.392918
C14	C16	1.382305
C15	C17	1.381597
C16	H32	1.081213
C16	C18	1.383179
C17	H33	1.081445
C17	C18	1.386411
C18	H34	1.080932
C22	C26	1.388756
C23	C27	1.385749
C24	C26	1.386242
C25	C27	1.389558
C26	H35	1.080101
C27	H36	1.080047
C28	H39	1.089497
C28	H38	1.086580
C28	H40	1.089629
C29	H41	1.086632
C29	H43	1.089432
C29	H42	1.090249
C30	H46	1.089396
C30	H44	1.086298
C30	H45	1.089695
C31	H47	1.089514
C31	H48	1.089513
C31	H49	1.086491

Solvation input


CPCM Dielectric	-0.04491548Eh
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	-1555.84806800	Eh
Nuclear Repulsion	3204.14129482	Eh
Electronic Energy	-4759.98936283	Eh
One Electron Energy	-8499.93517175	Eh
Two Electron Energy	3739.94580893	Eh
Potential Energy	-3105.52994215	Eh
Kinetic Energy	1549.68187415	Eh
Virial Ratio	2.00397901
Dispersion correction	-0.025895004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.85624	-2.17904	-0.32280
y	-3.52585	4.06507	0.53923
z	-5.58554	4.62987	-0.95567
μ [Debye]			2.90729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.848068	Eh
Final Single Point Energy	-1555.87396301
CPCM Dielectric	-0.04491548	Eh
Nuclear Repulsion	3204.14129482	Eh
Dispersion correction	-0.025895004	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License