bispyribac-Na_CONF1_water

Title:	bispyribac-Na_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430707
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_CONF1_water
O	2.236862	0.684071	-1.344592
O	-2.244151	1.481534	0.317254
O	-0.574453	-0.426877	1.322781
O	5.621992	-1.910851	0.125667
O	-5.680634	-1.266459	1.313044
O	3.180381	0.661924	3.122874
O	-3.077268	-2.052637	-2.450995
O	0.561152	-1.323615	-0.372769
N	3.909934	-0.595776	-0.635904
N	-3.944891	0.140742	0.817367
N	2.681710	0.721792	0.892563
N	-2.635084	-0.256527	-1.107759
C	0.003619	0.986296	-0.454016
C	1.118186	1.458142	-1.152697
C	-1.114045	1.821854	-0.387456
C	1.131720	2.710643	-1.737200
C	-1.123708	3.067443	-0.988038
C	0.004797	3.511015	-1.655941
C	0.029859	-0.372617	0.148090
C	2.963903	0.251037	-0.297830
C	-2.963582	0.394635	-0.019045
C	4.649594	-1.046630	0.369937
C	-4.673261	-0.929456	0.523666
C	3.423845	0.250748	1.888628
C	-3.366347	-1.332274	-1.379275
C	4.450050	-0.659213	1.689064
C	-4.427147	-1.732845	-0.582914
C	5.839222	-2.350131	-1.212970
C	-5.955315	-0.471509	2.464103
C	2.109097	1.579258	3.338912
C	-1.973802	-1.655598	-3.263982
H	2.017732	3.049407	-2.256482
H	-2.010505	3.683211	-0.926415
H	0.005066	4.487706	-2.118901
H	5.050641	-1.042265	2.500965
H	-5.021814	-2.606601	-0.805438
H	-0.544252	-1.333226	1.669021
H	6.113048	-1.525507	-1.870479
H	6.666827	-3.051983	-1.158829
H	4.964847	-2.858991	-1.617320
H	-6.224389	0.549494	2.195197
H	-6.802306	-0.946243	2.951470
H	-5.111283	-0.452413	3.152574
H	2.290558	2.533567	2.845563
H	1.157467	1.174088	2.996280
H	2.068146	1.733240	4.413635
H	-1.897897	-2.409140	-4.042869
H	-2.142763	-0.681920	-3.722693
H	-1.044087	-1.628913	-2.696785

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	1.346038
O1	C14	1.373843
O2	C21	1.346116
O2	C15	1.374618
O3	H37	0.970702
O3	C19	1.322133
O4	C22	1.323671
O4	C28	1.425519
O5	C29	1.425599
O5	C23	1.323438
O6	C30	1.426823
O6	C24	1.323519
O7	C31	1.426964
O7	C25	1.323281
O8	C19	1.207462
N9	C20	1.313911
N9	C22	1.327435
N10	C21	1.314159
N10	C23	1.327444
N11	C20	1.310831
N11	C24	1.328455
N12	C21	1.310428
N12	C25	1.328796
C13	C15	1.397054
C13	C14	1.397517
C13	C19	1.486561
C14	C16	1.382239
C15	C17	1.382854
C16	C18	1.384613
C16	H32	1.081403
C17	C18	1.384332
C17	H33	1.081377
C18	H34	1.080860
C22	C26	1.389246
C23	C27	1.389433
C24	C26	1.385984
C25	C27	1.385621
C26	H35	1.080103
C27	H36	1.080090
C28	H38	1.089635
C28	H39	1.086489
C28	H40	1.089481
C29	H41	1.089568
C29	H43	1.089379
C29	H42	1.086413
C30	H44	1.089508
C30	H46	1.086470
C30	H45	1.089568
C31	H49	1.089401
C31	H47	1.086394
C31	H48	1.089501

Solvation input


CPCM Dielectric	-0.04572800Eh
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	-1555.84825945	Eh
Nuclear Repulsion	3208.53650913	Eh
Electronic Energy	-4764.38476858	Eh
One Electron Energy	-8508.90439621	Eh
Two Electron Energy	3744.51962763	Eh
Potential Energy	-3105.52979257	Eh
Kinetic Energy	1549.68153312	Eh
Virial Ratio	2.00397935
Dispersion correction	-0.025644142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49904	0.00017	-0.49887
y	-1.23438	2.03196	0.79758
z	1.40393	-0.93906	0.46487
μ [Debye]			2.66722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84825945	Eh
Final Single Point Energy	-1555.87390359
CPCM Dielectric	-0.045728	Eh
Nuclear Repulsion	3208.53650913	Eh
Dispersion correction	-0.025644142	Eh

Report data

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