bispyribac-Na_CONF3_gas

Title:	bispyribac-Na_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430735
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_CONF3_gas
O	2.231408	0.671167	-1.296527
O	-2.254613	1.393748	0.368518
O	0.572040	-1.351339	-0.489066
O	3.020731	0.519196	3.190513
O	-5.756656	-1.309755	1.212323
O	5.853242	-1.577557	0.159291
O	-3.086866	-2.027898	-2.526566
O	-0.544961	-0.639514	1.299343
N	2.590377	0.622840	0.952763
N	-3.990202	0.068383	0.791571
N	4.022572	-0.442427	-0.589793
N	-2.635561	-0.303666	-1.102988
C	-0.016488	0.921574	-0.420429
C	1.097729	1.411328	-1.104719
C	-1.136178	1.751934	-0.327277
C	1.096659	2.673853	-1.672449
C	-1.150744	3.010108	-0.902562
C	-0.030530	3.468561	-1.572066
C	-0.034398	-0.411759	0.237301
C	2.970901	0.269094	-0.252550
C	-2.981344	0.330737	-0.005844
C	3.353617	0.201128	1.953970
C	-4.728260	-0.976618	0.449702
C	4.776632	-0.853024	0.419313
C	-3.386772	-1.345930	-1.433502
C	4.493772	-0.562692	1.748864
C	-4.478055	-1.748928	-0.679290
C	1.837413	1.282198	3.396292
C	-6.000349	-0.539689	2.378901
C	6.145037	-1.880604	-1.195389
C	-1.975374	-1.598751	-3.299976
H	1.981644	3.020003	-2.188217
H	-2.040443	3.618441	-0.816698
H	-0.035869	4.453587	-2.018393
H	5.114704	-0.906545	2.561405
H	-5.087059	-2.598351	-0.947046
H	0.542580	-2.176978	0.013463
H	0.950814	0.758996	3.039562
H	1.769100	1.426403	4.471333
H	1.892859	2.251988	2.901213
H	-6.866925	-0.993265	2.853113
H	-5.152887	-0.564377	3.064153
H	-6.218174	0.501327	2.139289
H	7.056305	-2.472720	-1.173212
H	5.346347	-2.456769	-1.663351
H	6.309256	-0.979454	-1.786682
H	-2.109679	-0.582513	-3.671354
H	-1.045452	-1.636988	-2.732943
H	-1.920388	-2.287542	-4.138936

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	1.341045
O1	C14	1.367427
O2	C21	1.340999
O2	C15	1.365037
O3	H37	0.966997
O3	C19	1.333487
O4	C28	1.422940
O4	C22	1.319477
O5	C23	1.322940
O5	C29	1.418905
O6	C24	1.323499
O6	C30	1.418499
O7	C31	1.420473
O7	C25	1.322805
O8	C19	1.200200
N9	C20	1.312522
N9	C22	1.327702
N10	C21	1.312438
N10	C23	1.324247
N11	C20	1.313776
N11	C24	1.324950
N12	C21	1.313681
N12	C25	1.326602
C13	C14	1.396278
C13	C15	1.397097
C13	C19	1.486844
C14	C16	1.384300
C15	C17	1.383534
C16	C18	1.382821
C16	H32	1.081219
C17	C18	1.383219
C17	H33	1.081206
C18	H34	1.081440
C22	C26	1.387603
C23	C27	1.390571
C24	C26	1.389967
C25	C27	1.386413
C26	H35	1.078895
C27	H36	1.078934
C28	H40	1.090261
C28	H39	1.086819
C28	H38	1.089520
C29	H42	1.090125
C29	H43	1.090218
C29	H41	1.086997
C30	H46	1.090260
C30	H44	1.086969
C30	H45	1.090349
C31	H48	1.089836
C31	H49	1.086881
C31	H47	1.090275

Total SCF energy

	Value	Units
Total Energy	-1555.82875518	Eh
Nuclear Repulsion	3211.93050899	Eh
Electronic Energy	-4767.75926417	Eh
One Electron Energy	-8513.88288580	Eh
Two Electron Energy	3746.12362163	Eh
Potential Energy	-3105.63059440	Eh
Kinetic Energy	1549.80183923	Eh
Virial Ratio	2.00388883
Dispersion correction	-0.025793441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49277	-0.22791	0.26486
y	-1.32489	1.51259	0.18771
z	-0.21342	-0.30093	-0.51435
μ [Debye]			1.54598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.82875518	Eh
Final Single Point Energy	-1555.85454862
Nuclear Repulsion	3211.93050899	Eh
Dispersion correction	-0.025793441	Eh

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