bispyribac-Na_CONF6_octanol

Title:	bispyribac-Na_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430709
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_CONF6_octanol
O	2.080727	2.264542	0.387885
O	-2.597507	1.207907	0.031037
O	0.493753	1.256330	2.416400
O	2.302222	-2.263500	-0.138720
O	-1.836127	-2.112312	-2.992502
O	5.483228	0.045803	2.335915
O	-4.888175	-2.658406	0.471469
O	-0.815455	-0.298421	1.501712
N	2.170183	0.007422	0.066286
N	-2.208064	-0.419019	-1.509990
N	3.772077	1.183442	1.338599
N	-3.757149	-0.685929	0.249149
C	-0.266022	1.652161	0.245571
C	0.857557	2.338200	-0.224854
C	-1.469217	1.839801	-0.432380
C	0.772770	3.184142	-1.315285
C	-1.576774	2.705141	-1.504423
C	-0.449555	3.379401	-1.938910
C	-0.229923	0.751446	1.428740
C	2.690561	1.085552	0.599564
C	-2.852993	-0.027073	-0.438869
C	2.788451	-1.134765	0.345822
C	-2.465496	-1.652735	-1.921656
C	4.387490	0.036937	1.597513
C	-4.001395	-1.918571	-0.172936
C	3.929700	-1.190306	1.131696
C	-3.363495	-2.485152	-1.271634
C	1.162698	-2.204247	-0.994927
C	-1.061644	-1.199866	-3.765925
C	5.974431	1.291271	2.822126
C	-5.540885	-2.108228	1.610928
H	1.659589	3.697105	-1.663145
H	-2.533053	2.846171	-1.989566
H	-0.517998	4.054928	-2.780649
H	4.429915	-2.119341	1.363333
H	-3.568143	-3.492565	-1.603675
H	0.508665	0.640272	3.165899
H	0.325268	-1.697150	-0.518244
H	1.406519	-1.702554	-1.931836
H	0.895476	-3.237545	-1.200967
H	-0.554604	-1.802221	-4.515382
H	-1.700030	-0.469195	-4.265542
H	-0.326007	-0.664815	-3.167568
H	5.255208	1.782882	3.477541
H	6.869579	1.051469	3.390457
H	6.237714	1.967634	2.008714
H	-6.136723	-1.232230	1.353376
H	-6.199331	-2.891419	1.978389
H	-4.831539	-1.840158	2.394311

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	1.344144
O1	C14	1.370044
O2	C21	1.345831
O2	C15	1.373712
O3	C19	1.324420
O3	H37	0.970308
O4	C22	1.321076
O4	C28	1.426575
O5	C29	1.424979
O5	C23	1.324397
O6	C24	1.321347
O6	C30	1.424385
O7	C25	1.322495
O7	C31	1.423760
O8	C19	1.204323
N9	C22	1.328528
N9	C20	1.310551
N10	C21	1.310288
N10	C23	1.325819
N11	C20	1.313557
N11	C24	1.326742
N12	C21	1.313377
N12	C25	1.325601
C13	C19	1.487441
C13	C14	1.397991
C13	C15	1.393738
C14	C16	1.382695
C15	C17	1.381904
C16	H32	1.081936
C16	C18	1.386042
C17	H33	1.081537
C17	C18	1.383484
C18	H34	1.081455
C22	C26	1.386770
C23	C27	1.386308
C24	C26	1.390210
C25	C27	1.391067
C26	H35	1.080267
C27	H36	1.080284
C28	H39	1.090387
C28	H38	1.088882
C28	H40	1.086998
C29	H41	1.087017
C29	H42	1.091345
C29	H43	1.088794
C30	H46	1.090149
C30	H45	1.087104
C30	H44	1.090198
C31	H49	1.090285
C31	H47	1.090288
C31	H48	1.087183

Solvation input


CPCM Dielectric	-0.03681617Eh
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	-1555.84826584	Eh
Nuclear Repulsion	3260.95951466	Eh
Electronic Energy	-4816.80778050	Eh
One Electron Energy	-8613.41660256	Eh
Two Electron Energy	3796.60882206	Eh
Potential Energy	-3105.58503915	Eh
Kinetic Energy	1549.73677331	Eh
Virial Ratio	2.00394357
Dispersion correction	-0.027700917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.31049	-0.72828	0.58221
y	-5.11878	5.50762	0.38884
z	-4.61062	3.83647	-0.77415
μ [Debye]			2.65306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84826584	Eh
Final Single Point Energy	-1555.87596676
CPCM Dielectric	-0.03681617	Eh
Nuclear Repulsion	3260.95951466	Eh
Dispersion correction	-0.027700917	Eh

Report data

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