bispyribac-Na_CONF8_water

Title:	bispyribac-Na_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430690
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_CONF8_water
O	1.908228	2.068792	0.570585
O	-2.145397	1.210458	-1.885990
O	-1.996389	1.759217	0.811667
O	3.435988	-2.179269	-0.094515
O	-1.511477	-2.879665	0.056643
O	3.966019	-0.042187	3.996591
O	-5.759751	-1.331618	-0.991430
O	-0.225945	0.665297	1.614745
N	2.684615	-0.038523	0.187484
N	-1.770096	-0.841406	-0.953072
N	2.940662	1.051675	2.266506
N	-3.932410	-0.033505	-1.454158
C	-0.128726	1.589439	-0.580713
C	1.212075	1.968920	-0.613944
C	-0.813412	1.533781	-1.797998
C	1.842608	2.328533	-1.789256
C	-0.189242	1.861023	-2.987189
C	1.132892	2.276535	-2.975793
C	-0.768103	1.269539	0.722861
C	2.530858	0.960886	1.020867
C	-2.622073	0.049976	-1.397184
C	3.268827	-1.119767	0.686002
C	-2.305046	-1.948042	-0.447614
C	3.528429	-0.036134	2.746330
C	-4.448257	-1.156157	-0.969436
C	3.712487	-1.192186	1.996809
C	-3.672437	-2.171865	-0.425186
C	3.170922	-2.048353	-1.490011
C	-0.099417	-2.681327	0.005744
C	3.781988	1.120558	4.799783
C	-6.585530	-0.313062	-1.550563
H	2.877448	2.641771	-1.771814
H	-0.742700	1.802219	-3.914550
H	1.616096	2.547474	-3.904047
H	4.186125	-2.074320	2.401899
H	-4.105155	-3.074175	-0.018539
H	-2.389510	1.518250	1.665525
H	3.889975	-1.379684	-1.964332
H	3.281415	-3.045628	-1.906139
H	2.167051	-1.679458	-1.690878
H	0.257394	-2.691124	-1.023108
H	0.192845	-1.748766	0.484407
H	0.334407	-3.520044	0.542715
H	4.209405	0.876954	5.768590
H	4.302370	1.984508	4.387330
H	2.726864	1.361586	4.925373
H	-6.357669	-0.140834	-2.602035
H	-7.603828	-0.681534	-1.462573
H	-6.496308	0.624968	-1.003575

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	1.348287
O1	C14	1.377575
O2	C15	1.373486
O2	C21	1.346429
O3	C19	1.325276
O3	H37	0.970403
O4	C28	1.426467
O4	C22	1.326535
O5	C23	1.323612
O5	C29	1.426829
O6	C24	1.324641
O6	C30	1.425118
O7	C25	1.323362
O7	C31	1.425481
O8	C19	1.206027
N9	C22	1.326240
N9	C20	1.310338
N10	C23	1.329023
N10	C21	1.310596
N11	C20	1.314457
N11	C24	1.326284
N12	C21	1.314229
N12	C25	1.327178
C13	C19	1.486756
C13	C15	1.397739
C13	C14	1.393864
C14	C16	1.381395
C15	C17	1.382335
C16	H32	1.081349
C16	C18	1.383572
C17	H33	1.081560
C17	C18	1.385936
C18	H34	1.080995
C22	C26	1.385747
C23	C27	1.385770
C24	C26	1.390006
C25	C27	1.389161
C26	H35	1.080089
C27	H36	1.080171
C28	H39	1.086245
C28	H40	1.088204
C28	H38	1.090475
C29	H41	1.089012
C29	H42	1.088212
C29	H43	1.086272
C30	H44	1.086561
C30	H45	1.089644
C30	H46	1.089566
C31	H47	1.089576
C31	H48	1.086483
C31	H49	1.089521

Solvation input


CPCM Dielectric	-0.04417395Eh
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	-1555.84673603	Eh
Nuclear Repulsion	3254.95966273	Eh
Electronic Energy	-4810.80639875	Eh
One Electron Energy	-8601.65603842	Eh
Two Electron Energy	3790.84963966	Eh
Potential Energy	-3105.53612169	Eh
Kinetic Energy	1549.68938566	Eh
Virial Ratio	2.00397328
Dispersion correction	-0.027583362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.37837	-2.40037	-0.02200
y	-6.71319	6.47698	-0.23620
z	-1.12406	-0.00088	-1.12494
μ [Debye]			2.92225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84673603	Eh
Final Single Point Energy	-1555.87431939
CPCM Dielectric	-0.04417395	Eh
Nuclear Repulsion	3254.95966273	Eh
Dispersion correction	-0.027583362	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License