bispyribac-Na_CONF22_gas

Title:	bispyribac-Na_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430739
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_CONF22_gas
O	2.511694	0.725608	-0.989317
O	-2.187856	1.317864	-1.754377
O	-0.675202	-0.888475	-2.507962
O	5.502729	-1.952165	1.054939
O	-2.516245	-1.500514	1.817058
O	2.470872	0.523642	3.564980
O	-5.835976	-1.298748	-1.429013
O	0.690477	-1.353319	-0.810748
N	3.993509	-0.599071	0.010500
N	-2.311966	-0.067414	0.052198
N	2.445539	0.643163	1.286209
N	-3.991722	0.030854	-1.601834
C	0.162318	0.922294	-1.277096
C	1.388720	1.505071	-0.965148
C	-0.953719	1.759057	-1.370011
C	1.514165	2.865551	-0.748834
C	-0.843178	3.117952	-1.135868
C	0.391618	3.667368	-0.833509
C	0.099803	-0.550259	-1.479148
C	2.989748	0.233149	0.163035
C	-2.846886	0.379635	-1.060303
C	4.493314	-1.099643	1.128823
C	-3.003251	-1.000952	0.696215
C	2.966425	0.140087	2.396576
C	-4.672717	-0.895368	-0.944301
C	4.013550	-0.767769	2.391303
C	-4.224541	-1.473099	0.237878
C	5.990348	-2.300369	-0.230892
C	-1.276471	-0.997084	2.296257
C	1.461469	1.518691	3.564191
C	-6.297076	-0.714343	-2.636850
H	2.486177	3.284413	-0.528971
H	-1.726100	3.737795	-1.210051
H	0.476292	4.732099	-0.664035
H	4.433848	-1.176852	3.297005
H	-4.787328	-2.229930	0.762119
H	-0.694566	-1.853408	-2.565375
H	5.220293	-2.771758	-0.841608
H	6.372003	-1.432317	-0.768675
H	6.799748	-3.004686	-0.056041
H	-1.346090	0.066203	2.529377
H	-1.066784	-1.553938	3.205645
H	-0.468378	-1.144291	1.580933
H	1.815009	2.454265	3.129455
H	0.576111	1.204389	3.011838
H	1.204210	1.677892	4.608214
H	-6.439160	0.362069	-2.538165
H	-5.609614	-0.894971	-3.463407
H	-7.251770	-1.189835	-2.846080

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	C14	1.367193
O1	C20	1.341256
O2	C15	1.365827
O2	C21	1.340273
O3	C19	1.331721
O3	H37	0.966833
O4	C22	1.323318
O4	C28	1.418584
O5	C23	1.320237
O5	C29	1.421307
O6	C30	1.417398
O6	C24	1.325841
O7	C25	1.323190
O7	C31	1.418807
O8	C19	1.200233
N9	C20	1.312781
N9	C22	1.323263
N10	C21	1.312879
N10	C23	1.328204
N11	C20	1.313695
N11	C24	1.325640
N12	C21	1.313603
N12	C25	1.324383
C13	C14	1.393199
C13	C15	1.397979
C13	C19	1.487664
C14	C16	1.383269
C15	C17	1.383343
C16	H32	1.081015
C16	C18	1.382097
C17	H33	1.081323
C17	C18	1.384919
C18	H34	1.081454
C22	C26	1.390744
C23	C27	1.387280
C24	C26	1.385894
C25	C27	1.390030
C26	H35	1.079025
C27	H36	1.079051
C28	H39	1.090131
C28	H40	1.087090
C28	H38	1.090030
C29	H43	1.089207
C29	H42	1.086757
C29	H41	1.090766
C30	H44	1.090543
C30	H46	1.086973
C30	H45	1.089834
C31	H47	1.090224
C31	H49	1.086881
C31	H48	1.090150

Total SCF energy

	Value	Units
Total Energy	-1555.82824204	Eh
Nuclear Repulsion	3220.28908175	Eh
Electronic Energy	-4776.11732379	Eh
One Electron Energy	-8530.55894186	Eh
Two Electron Energy	3754.44161806	Eh
Potential Energy	-3105.63273457	Eh
Kinetic Energy	1549.80449253	Eh
Virial Ratio	2.00388678
Dispersion correction	-0.026344440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69859	0.35635	-0.34224
y	-0.02649	0.54403	0.51755
z	6.66588	-6.54772	0.11816
μ [Debye]			1.60545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.82824204	Eh
Final Single Point Energy	-1555.85458648
Nuclear Repulsion	3220.28908175	Eh
Dispersion correction	-0.026344440	Eh

Report data

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