bispyribac-Na_CONF22_octanol

Title:	bispyribac-Na_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430723
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_CONF22_octanol
O	2.457388	0.645019	-0.960868
O	-2.212066	1.330476	-1.783962
O	-0.738300	-0.872629	-2.538252
O	5.614245	-1.891228	1.005317
O	-2.597179	-1.409842	1.836337
O	2.646329	0.563785	3.598762
O	-5.833133	-1.337771	-1.498655
O	0.602681	-1.388884	-0.832713
N	4.008183	-0.615239	0.000905
N	-2.374876	-0.009803	0.049996
N	2.489547	0.620460	1.320875
N	-4.007539	0.025576	-1.652789
C	0.122565	0.898254	-1.278011
C	1.350695	1.453229	-0.929845
C	-0.975631	1.758612	-1.373566
C	1.497847	2.805743	-0.679750
C	-0.849967	3.108752	-1.108350
C	0.389878	3.628513	-0.768174
C	0.030095	-0.569311	-1.503558
C	2.993830	0.200234	0.185980
C	-2.884820	0.402107	-1.084366
C	4.590592	-1.060166	1.104948
C	-3.066000	-0.944020	0.692243
C	3.091346	0.172945	2.415792
C	-4.691467	-0.902307	-0.995880
C	4.175279	-0.691232	2.378618
C	-4.262637	-1.450110	0.208182
C	6.037452	-2.303890	-0.290210
C	-1.389282	-0.850619	2.348710
C	1.540566	1.457927	3.649794
C	-6.293914	-0.792590	-2.731267
H	2.470217	3.210085	-0.433552
H	-1.717807	3.750646	-1.181374
H	0.489760	4.687244	-0.571754
H	4.660173	-1.052914	3.273485
H	-4.824792	-2.210872	0.729804
H	-0.800642	-1.836074	-2.634908
H	5.243008	-2.818522	-0.831123
H	6.390185	-1.463284	-0.888301
H	6.861005	-2.993837	-0.123619
H	-1.507236	0.212703	2.559783
H	-1.190279	-1.381402	3.276331
H	-0.554037	-0.991453	1.662786
H	1.760145	2.405118	3.156628
H	0.648119	1.025609	3.196706
H	1.354680	1.636493	4.705890
H	-6.462920	0.282067	-2.661082
H	-5.599401	-0.993041	-3.547414
H	-7.238517	-1.289918	-2.936334

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	1.370743
O1	C20	1.341963
O2	C15	1.371312
O2	C21	1.343094
O3	H37	0.970286
O3	C19	1.324018
O4	C22	1.322292
O4	C28	1.424003
O5	C29	1.426279
O5	C23	1.321262
O6	C30	1.422957
O6	C24	1.322957
O7	C25	1.321292
O7	C31	1.424385
O8	C19	1.203988
N9	C20	1.314595
N9	C22	1.325168
N10	C21	1.310149
N10	C23	1.327741
N11	C20	1.311060
N11	C24	1.327130
N12	C21	1.313537
N12	C25	1.326746
C13	C14	1.391948
C13	C15	1.398349
C13	C19	1.487672
C14	C16	1.383291
C15	C17	1.381669
C16	H32	1.081485
C16	C18	1.382883
C17	H33	1.081900
C17	C18	1.386754
C18	H34	1.081420
C22	C26	1.389544
C23	C27	1.386500
C24	C26	1.386757
C25	C27	1.390593
C26	H35	1.080150
C27	H36	1.080216
C28	H39	1.090299
C28	H40	1.087207
C28	H38	1.090218
C29	H41	1.090467
C29	H43	1.089936
C29	H42	1.087112
C30	H44	1.090229
C30	H46	1.087096
C30	H45	1.090252
C31	H47	1.090127
C31	H49	1.087043
C31	H48	1.090241

Solvation input


CPCM Dielectric	-0.03729554Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1555.84928068	Eh
Nuclear Repulsion	3207.06966962	Eh
Electronic Energy	-4762.91895031	Eh
One Electron Energy	-8505.49667817	Eh
Two Electron Energy	3742.57772786	Eh
Potential Energy	-3105.59012604	Eh
Kinetic Energy	1549.74084536	Eh
Virial Ratio	2.00394159
Dispersion correction	-0.026026950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71098	0.16291	-0.54806
y	-0.15932	0.99992	0.84061
z	6.83056	-6.45405	0.37651
μ [Debye]			2.72430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84928068	Eh
Final Single Point Energy	-1555.87530763
CPCM Dielectric	-0.03729554	Eh
Nuclear Repulsion	3207.06966962	Eh
Dispersion correction	-0.026026950	Eh

Report data

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