bispyribac-Na_CONF42_gas

Title:	bispyribac-Na_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430733
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_CONF42_gas
O	1.407541	1.975387	1.086372
O	-1.554756	0.041537	-2.216682
O	-0.059331	-0.292589	1.519583
O	4.111126	-1.237867	-0.687372
O	-4.341111	-0.148241	1.384632
O	4.881576	0.506367	3.551367
O	-4.736452	-3.145757	-2.148516
O	-0.071728	-1.469986	-0.367841
N	2.735052	0.370746	0.162303
N	-2.926385	-0.018832	-0.399231
N	3.116518	1.255154	2.315589
N	-3.124334	-1.534276	-2.195812
C	-0.092285	0.909933	-0.496030
C	0.649622	2.006294	-0.051797
C	-0.851960	1.069545	-1.657364
C	0.626328	3.213316	-0.728839
C	-0.890297	2.275870	-2.333945
C	-0.148713	3.345543	-1.866527
C	-0.068576	-0.408205	0.191697
C	2.463952	1.153930	1.179789
C	-2.576321	-0.525732	-1.559349
C	3.790731	-0.422629	0.299176
C	-3.945504	-0.610257	0.209981
C	4.170884	0.461553	2.435744
C	-4.138484	-2.115185	-1.573484
C	4.574432	-0.424927	1.444160
C	-4.614225	-1.694948	-0.336185
C	3.293826	-1.241837	-1.852445
C	-3.657666	0.973541	1.925559
C	4.477692	1.409495	4.567638
C	-4.240867	-3.593721	-3.400289
H	1.218402	4.037533	-0.355833
H	-1.498633	2.361869	-3.223660
H	-0.171927	4.288607	-2.395157
H	5.434182	-1.067068	1.557292
H	-5.441255	-2.177881	0.160763
H	-0.016729	-1.183766	1.892392
H	3.286020	-0.267236	-2.340867
H	3.740020	-1.977205	-2.516683
H	2.267108	-1.526948	-1.626792
H	-3.754518	1.851715	1.286260
H	-4.130731	1.169320	2.884347
H	-2.596784	0.772331	2.073490
H	5.192542	1.279110	5.376036
H	4.500396	2.443827	4.223843
H	3.472939	1.190253	4.929514
H	-3.199242	-3.908272	-3.334212
H	-4.862095	-4.442735	-3.673689
H	-4.318819	-2.822385	-4.166798

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	1.341463
O1	C14	1.367781
O2	C15	1.365122
O2	C21	1.340700
O3	C19	1.332942
O3	H37	0.966953
O4	C28	1.423162
O4	C22	1.319296
O5	C23	1.322788
O5	C29	1.420596
O6	C24	1.323520
O6	C30	1.418298
O7	C25	1.322991
O7	C31	1.418877
O8	C19	1.200196
N9	C22	1.327643
N9	C20	1.312307
N10	C21	1.313532
N10	C23	1.326471
N11	C24	1.325114
N11	C20	1.313823
N12	C25	1.324103
N12	C21	1.312465
C13	C15	1.396882
C13	C14	1.396344
C13	C19	1.486949
C14	C16	1.384135
C15	C17	1.383637
C16	H32	1.081212
C16	C18	1.382934
C17	C18	1.382977
C17	H33	1.081231
C18	H34	1.081369
C22	C26	1.387509
C23	C27	1.386376
C24	C26	1.389941
C25	C27	1.390625
C26	H35	1.079034
C27	H36	1.078963
C28	H39	1.086769
C28	H38	1.090167
C28	H40	1.089200
C29	H43	1.089881
C29	H41	1.090538
C29	H42	1.086920
C30	H45	1.090208
C30	H46	1.090206
C30	H44	1.086977
C31	H47	1.090088
C31	H48	1.086967
C31	H49	1.090216

Total SCF energy

	Value	Units
Total Energy	-1555.82882508	Eh
Nuclear Repulsion	3208.67997424	Eh
Electronic Energy	-4764.50879931	Eh
One Electron Energy	-8507.39428588	Eh
Two Electron Energy	3742.88548657	Eh
Potential Energy	-3105.63406372	Eh
Kinetic Energy	1549.80523865	Eh
Virial Ratio	2.00388667
Dispersion correction	-0.025732614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10357	-0.07238	0.03119
y	-0.43714	1.01559	0.57845
z	1.13862	-0.92598	0.21265
μ [Debye]			1.56851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.82882508	Eh
Final Single Point Energy	-1555.85455769
Nuclear Repulsion	3208.67997424	Eh
Dispersion correction	-0.025732614	Eh

Report data

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