bispyribac-Na_CONF39_gas

Title:	bispyribac-Na_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430734
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_CONF39_gas
O	1.908503	1.682862	1.000451
O	-2.519428	1.668779	-0.823052
O	0.069066	-0.238947	1.586630
O	3.831986	-1.622983	-1.482700
O	-6.026553	-1.103903	-0.283838
O	5.109223	-0.840518	2.918111
O	-1.767474	-2.825087	-1.001154
O	-1.754159	1.006747	1.883914
N	2.834718	0.036520	-0.275170
N	-4.259180	0.308757	-0.563585
N	3.486099	0.440833	1.956407
N	-2.099568	-0.568616	-0.924309
C	-0.281664	1.542286	0.094608
C	1.041122	1.955895	-0.024457
C	-1.185608	1.944921	-0.892568
C	1.467428	2.732766	-1.087663
C	-0.768456	2.705418	-1.969144
C	0.556050	3.102787	-2.058380
C	-0.750195	0.766271	1.275119
C	2.774267	0.667735	0.875291
C	-2.965569	0.405751	-0.761971
C	3.716081	-0.951602	-0.346567
C	-4.732816	-0.925491	-0.491433
C	4.357749	-0.551541	1.868238
C	-2.590268	-1.799246	-0.851101
C	4.527643	-1.313384	0.717319
C	-3.933508	-2.056021	-0.626248
C	3.045520	-1.206646	-2.586449
C	-6.842407	0.045857	-0.118370
C	4.947986	-0.060907	4.092778
C	-0.406081	-2.552244	-1.295950
H	2.498888	3.052617	-1.138406
H	-1.489485	2.996107	-2.720654
H	0.877084	3.710777	-2.893204
H	5.244574	-2.117355	0.654483
H	-4.331073	-3.057269	-0.564447
H	-0.275630	-0.670457	2.380344
H	1.978098	-1.257737	-2.371232
H	3.279560	-0.185329	-2.889435
H	3.289213	-1.890239	-3.395777
H	-7.847438	-0.331290	0.052537
H	-6.526082	0.646500	0.734593
H	-6.835766	0.678742	-1.006013
H	5.653552	-0.467488	4.812662
H	5.172535	0.991056	3.915216
H	3.936054	-0.133014	4.491924
H	-0.302558	-2.036177	-2.252017
H	0.069995	-1.946909	-0.525004
H	0.081713	-3.522041	-1.354761

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	1.370158
O1	C20	1.340036
O2	C21	1.340900
O2	C15	1.363878
O3	H37	0.966953
O3	C19	1.333676
O4	C22	1.324758
O4	C28	1.417790
O5	C29	1.419488
O5	C23	1.322377
O6	C24	1.323047
O6	C30	1.419025
O7	C31	1.419415
O7	C25	1.323577
O8	C19	1.198501
N9	C20	1.313639
N9	C22	1.326003
N10	C21	1.312324
N10	C23	1.323973
N11	C20	1.314154
N11	C24	1.323765
N12	C25	1.326875
N12	C21	1.313660
C13	C19	1.488397
C13	C15	1.397765
C13	C14	1.391047
C14	C16	1.384078
C15	C17	1.382529
C16	H32	1.081106
C16	C18	1.381961
C17	H33	1.081272
C17	C18	1.385706
C18	H34	1.081502
C22	C26	1.386136
C23	C27	1.391103
C24	C26	1.390641
C25	C27	1.385924
C26	H35	1.079031
C27	H36	1.079062
C28	H39	1.090717
C28	H38	1.090100
C28	H40	1.087059
C29	H42	1.090128
C29	H43	1.090182
C29	H41	1.086985
C30	H46	1.090194
C30	H45	1.090219
C30	H44	1.086906
C31	H48	1.089696
C31	H47	1.091378
C31	H49	1.087156

Total SCF energy

	Value	Units
Total Energy	-1555.82724690	Eh
Nuclear Repulsion	3218.24037892	Eh
Electronic Energy	-4774.06762582	Eh
One Electron Energy	-8526.14836117	Eh
Two Electron Energy	3752.08073535	Eh
Potential Energy	-3105.62946505	Eh
Kinetic Energy	1549.80221814	Eh
Virial Ratio	2.00388761
Dispersion correction	-0.026325305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.80969	-3.04753	0.76216
y	-5.80616	5.44460	-0.36156
z	-4.11990	3.44025	-0.67965
μ [Debye]			2.75352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.8272469	Eh
Final Single Point Energy	-1555.85357221
Nuclear Repulsion	3218.24037892	Eh
Dispersion correction	-0.026325305	Eh

Report data

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