bispyribac-Na_CONF20_gas

Title:	bispyribac-Na_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430740
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_CONF20_gas
O	2.161990	2.204262	0.166434
O	-2.534018	1.218266	0.045074
O	0.619065	1.348423	2.312270
O	2.503391	-2.341962	0.001445
O	-5.451557	-2.145488	0.738240
O	5.800998	0.269622	1.976254
O	-2.370281	-2.390081	-2.735827
O	-0.731182	-0.250343	1.549586
N	2.291412	-0.069506	0.053178
N	-3.981748	-0.436051	0.395130
N	3.960852	1.258225	1.061618
N	-2.409135	-0.570894	-1.358558
C	-0.186304	1.578966	0.123421
C	0.936302	2.196069	-0.436022
C	-1.403218	1.715348	-0.541614
C	0.841278	2.900949	-1.622510
C	-1.513415	2.435322	-1.717443
C	-0.384666	3.025044	-2.254627
C	-0.139929	0.779854	1.377357
C	2.820933	1.068850	0.436707
C	-2.979414	0.008448	-0.326749
C	2.983739	-1.162996	0.351150
C	-4.446419	-1.626680	0.051722
C	4.642745	0.159053	1.346026
C	-2.894729	-1.757518	-1.695018
C	4.200289	-1.116725	1.016395
C	-3.932924	-2.366517	-1.008477
C	1.267431	-2.385586	-0.699057
C	-5.974661	-1.397725	1.824730
C	6.257023	1.569756	2.315618
C	-1.382188	-1.714054	-3.494648
H	1.728932	3.362588	-2.032635
H	-2.478785	2.536122	-2.193388
H	-0.457700	3.588050	-3.175103
H	4.763640	-2.005196	1.256402
H	-4.324097	-3.333880	-1.283298
H	0.627230	0.769376	3.086526
H	1.338650	-1.870316	-1.657761
H	1.064658	-3.439679	-0.868767
H	0.453834	-1.942663	-0.126010
H	-6.377729	-0.438558	1.499578
H	-6.773883	-2.006034	2.240647
H	-5.219800	-1.212245	2.588886
H	7.206439	1.423244	2.823956
H	6.408098	2.189656	1.431544
H	5.561633	2.083325	2.979679
H	-1.087582	-2.406939	-4.278521
H	-1.772834	-0.800625	-3.944779
H	-0.513110	-1.447739	-2.893643

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	1.340304
O1	C14	1.365771
O2	C15	1.367480
O2	C21	1.341749
O3	C19	1.331693
O3	H37	0.966868
O4	C22	1.320223
O4	C28	1.421339
O5	C23	1.323167
O5	C29	1.418890
O6	C24	1.323240
O6	C30	1.418970
O7	C31	1.417445
O7	C25	1.326071
O8	C19	1.200229
N9	C22	1.328090
N9	C20	1.312761
N10	C21	1.312769
N10	C23	1.323422
N11	C20	1.313694
N11	C24	1.324404
N12	C21	1.313577
N12	C25	1.325550
C13	C19	1.487644
C13	C14	1.397869
C13	C15	1.393467
C14	C16	1.383343
C15	C17	1.383141
C16	H32	1.081315
C16	C18	1.384886
C17	C18	1.382177
C17	H33	1.081029
C18	H34	1.081474
C22	C26	1.387330
C23	C27	1.391064
C24	C26	1.389976
C25	C27	1.385665
C26	H35	1.079050
C27	H36	1.079043
C28	H38	1.090729
C28	H40	1.089268
C28	H39	1.086752
C29	H42	1.087098
C29	H43	1.090024
C29	H41	1.090041
C30	H45	1.090269
C30	H44	1.086860
C30	H46	1.090091
C31	H48	1.090676
C31	H49	1.089691
C31	H47	1.086894

Total SCF energy

	Value	Units
Total Energy	-1555.82815204	Eh
Nuclear Repulsion	3223.85338377	Eh
Electronic Energy	-4779.68153581	Eh
One Electron Energy	-8537.69885565	Eh
Two Electron Energy	3758.01731984	Eh
Potential Energy	-3105.63164889	Eh
Kinetic Energy	1549.80349685	Eh
Virial Ratio	2.00388737
Dispersion correction	-0.026451446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.82175	-0.47755	0.34421
y	-5.11528	5.36390	0.24862
z	-4.31946	3.85383	-0.46563
μ [Debye]			1.60174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.82815204	Eh
Final Single Point Energy	-1555.85460348
Nuclear Repulsion	3223.85338377	Eh
Dispersion correction	-0.026451446	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License