bispyribac-Na_CONF24_water

Title:	bispyribac-Na_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430699
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_CONF24_water
O	2.601322	1.191089	-1.276480
O	-2.059482	1.749158	-0.342837
O	-0.290169	0.717442	1.448517
O	6.043128	-0.445909	1.132889
O	-3.684051	-2.498819	-0.783434
O	2.052534	-2.806256	0.863960
O	-5.561726	0.510242	2.212044
O	1.456925	2.076119	1.169140
N	4.303736	0.396025	-0.092604
N	-2.813044	-0.394035	-0.583685
N	2.281137	-0.816370	-0.239540
N	-3.779073	1.146867	0.924601
C	0.247703	1.355125	-0.741324
C	1.284519	1.217576	-1.667463
C	-1.047036	1.478672	-1.233858
C	1.032232	1.164325	-3.023521
C	-1.316947	1.457843	-2.590626
C	-0.271481	1.293339	-3.480600
C	0.543203	1.429490	0.714422
C	3.067165	0.201541	-0.492418
C	-2.914220	0.770649	0.007889
C	4.803916	-0.558755	0.681175
C	-3.710833	-1.300557	-0.218382
C	2.794353	-1.756751	0.546035
C	-4.658958	0.222955	1.286348
C	4.083246	-1.687504	1.050790
C	-4.685399	-1.051299	0.734886
C	6.810566	0.699465	0.770160
C	-2.696660	-2.766112	-1.774980
C	0.736258	-2.904854	0.322482
C	-5.524092	1.788497	2.841296
H	1.852269	1.040968	-3.717685
H	-2.331431	1.580469	-2.943932
H	-0.469832	1.268503	-4.542965
H	4.498549	-2.456363	1.685299
H	-5.411764	-1.793945	1.029801
H	-0.079495	0.827081	2.389926
H	6.346486	1.623465	1.113300
H	7.769682	0.577553	1.265555
H	6.969082	0.754093	-0.306393
H	-1.689111	-2.726127	-1.360809
H	-2.898175	-3.774118	-2.126056
H	-2.762620	-2.072962	-2.612493
H	0.764694	-3.030206	-0.759776
H	0.295578	-3.790312	0.769614
H	0.129302	-2.034744	0.569370
H	-4.581415	1.952619	3.362483
H	-5.687903	2.597033	2.129764
H	-6.333927	1.781674	3.565562

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	1.373878
O1	C20	1.345722
O2	C21	1.345758
O2	C15	1.375546
O3	H37	0.970904
O3	C19	1.319249
O4	C22	1.323792
O4	C28	1.425628
O5	C23	1.325078
O5	C29	1.424623
O6	C30	1.426710
O6	C24	1.323946
O7	C25	1.324552
O7	C31	1.425240
O8	C19	1.208216
N9	C22	1.326845
N9	C20	1.314071
N10	C21	1.310223
N10	C23	1.327122
N11	C20	1.310698
N11	C24	1.328471
N12	C21	1.315246
N12	C25	1.326149
C13	C14	1.397011
C13	C19	1.487295
C13	C15	1.390756
C14	C16	1.380354
C15	C17	1.383512
C16	H32	1.081453
C16	C18	1.387528
C17	H33	1.081222
C17	C18	1.382792
C18	H34	1.081008
C22	C26	1.389264
C23	C27	1.385867
C24	C26	1.385936
C25	C27	1.388716
C26	H35	1.079918
C27	H36	1.079863
C28	H40	1.089531
C28	H38	1.089445
C28	H39	1.086362
C29	H43	1.089144
C29	H41	1.090088
C29	H42	1.086250
C30	H46	1.089239
C30	H44	1.089864
C30	H45	1.085432
C31	H47	1.089593
C31	H48	1.089423
C31	H49	1.086481

Solvation input


CPCM Dielectric	-0.04747155Eh
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	-1555.84804986	Eh
Nuclear Repulsion	3199.06364959	Eh
Electronic Energy	-4754.91169946	Eh
One Electron Energy	-8489.23787688	Eh
Two Electron Energy	3734.32617743	Eh
Potential Energy	-3105.54196650	Eh
Kinetic Energy	1549.69391663	Eh
Virial Ratio	2.00397119
Dispersion correction	-0.025742724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.91716	1.78919	-1.12797
y	-7.88265	6.36816	-1.51449
z	-0.20081	-0.48631	-0.68712
μ [Debye]			5.10777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84804986	Eh
Final Single Point Energy	-1555.87379259
CPCM Dielectric	-0.04747155	Eh
Nuclear Repulsion	3199.06364959	Eh
Dispersion correction	-0.025742724	Eh

Report data

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