bispyribac-Na_CONF12_water

Title:	bispyribac-Na_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430705
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_CONF12_water
O	2.048938	1.635642	1.061194
O	-2.522312	1.808388	-0.411772
O	0.205993	-0.315306	1.575609
O	4.922430	-1.619445	2.312068
O	-1.603474	-2.600538	-1.182830
O	3.309333	-1.466390	-2.041403
O	-5.850721	-1.199890	0.064356
O	-1.599112	0.874270	2.119838
N	3.486718	0.051691	1.689309
N	-2.024575	-0.376281	-0.849358
N	2.677506	0.126874	-0.528163
N	-4.175558	0.339588	-0.186176
C	-0.226695	1.636025	0.344350
C	1.082055	2.081667	0.185734
C	-1.196450	2.151911	-0.519488
C	1.421177	3.024758	-0.766657
C	-0.871373	3.073308	-1.495200
C	0.437464	3.519437	-1.603739
C	-0.618301	0.703179	1.435366
C	2.762974	0.546866	0.709891
C	-2.908969	0.520007	-0.485121
C	4.172466	-1.042445	1.385104
C	-2.449559	-1.634733	-0.860085
C	3.365905	-0.970694	-0.812993
C	-4.589217	-0.921220	-0.222668
C	4.143841	-1.629563	0.125845
C	-3.753458	-1.983165	-0.545398
C	4.962894	-1.054039	3.619500
C	-0.270532	-2.249902	-1.552138
C	2.655509	-0.707552	-3.056477
C	-6.732120	-0.136801	0.417966
H	2.444183	3.365368	-0.848069
H	-1.640571	3.447101	-2.157183
H	0.690958	4.252116	-2.357064
H	4.701115	-2.524855	-0.107159
H	-4.098105	-3.006612	-0.553704
H	-0.071220	-0.872892	2.320332
H	5.622106	-1.697215	4.195920
H	5.368579	-0.042869	3.610805
H	3.978086	-1.042881	4.085463
H	0.227334	-1.680863	-0.768949
H	0.249089	-3.191698	-1.705869
H	-0.259545	-1.679448	-2.480512
H	1.634715	-0.444268	-2.786565
H	3.205108	0.207660	-3.278220
H	2.645661	-1.341779	-3.938477
H	-6.399645	0.380550	1.317211
H	-6.842882	0.583009	-0.392249
H	-7.692631	-0.606080	0.611470

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	1.348590
O1	C14	1.378489
O2	C21	1.347149
O2	C15	1.373871
O3	H37	0.970753
O3	C19	1.317741
O4	C28	1.425026
O4	C22	1.324627
O5	C29	1.426909
O5	C23	1.323935
O6	C24	1.325860
O6	C30	1.426077
O7	C31	1.425504
O7	C25	1.323417
O8	C19	1.208207
N9	C20	1.314634
N9	C22	1.326621
N10	C23	1.328318
N10	C21	1.310784
N11	C20	1.310143
N11	C24	1.326528
N12	C21	1.313837
N12	C25	1.327434
C13	C19	1.487909
C13	C15	1.397419
C13	C14	1.391611
C14	C16	1.382560
C15	C17	1.380819
C16	H32	1.081288
C16	C18	1.383150
C17	H33	1.081484
C17	C18	1.387035
C18	H34	1.081007
C22	C26	1.389698
C23	C27	1.385852
C24	C26	1.385897
C25	C27	1.389379
C26	H35	1.079997
C27	H36	1.079951
C28	H38	1.086506
C28	H40	1.089538
C28	H39	1.089551
C29	H41	1.088605
C29	H43	1.089687
C29	H42	1.086563
C30	H44	1.088206
C30	H46	1.086400
C30	H45	1.090340
C31	H48	1.089423
C31	H47	1.089419
C31	H49	1.086392

Solvation input


CPCM Dielectric	-0.04676295Eh
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	-1555.84663611	Eh
Nuclear Repulsion	3250.57575337	Eh
Electronic Energy	-4806.42238948	Eh
One Electron Energy	-8592.19771551	Eh
Two Electron Energy	3785.77532603	Eh
Potential Energy	-3105.54091360	Eh
Kinetic Energy	1549.69427749	Eh
Virial Ratio	2.00397005
Dispersion correction	-0.027513190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.41316	-2.15662	1.25654
y	-5.93281	5.30659	-0.62622
z	-5.17496	3.81342	-1.36154
μ [Debye]			4.97105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84663611	Eh
Final Single Point Energy	-1555.8741493
CPCM Dielectric	-0.04676295	Eh
Nuclear Repulsion	3250.57575337	Eh
Dispersion correction	-0.027513190	Eh

Report data

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