bispyribac-Na_CONF6_gas

Title:	bispyribac-Na_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430732
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_gas
O	2.066807	2.253303	0.483700
O	-2.591838	1.161438	0.038445
O	0.457028	1.163498	2.469007
O	2.431192	-2.254783	-0.127823
O	-1.937450	-2.125918	-3.047785
O	5.618814	0.135785	2.262136
O	-5.041293	-2.609036	0.383752
O	-0.813978	-0.382326	1.492629
N	2.211948	0.002651	0.140526
N	-2.237163	-0.457628	-1.520778
N	3.824092	1.217120	1.362202
N	-3.823710	-0.689488	0.209045
C	-0.266029	1.600445	0.285250
C	0.859051	2.306505	-0.150131
C	-1.459168	1.782520	-0.412061
C	0.784901	3.159780	-1.236857
C	-1.549148	2.648419	-1.486448
C	-0.421696	3.337878	-1.892504
C	-0.245918	0.674171	1.448935
C	2.717182	1.094625	0.665640
C	-2.882425	-0.055693	-0.449694
C	2.889497	-1.118236	0.361865
C	-2.550659	-1.666204	-1.964916
C	4.493561	0.092669	1.567284
C	-4.114585	-1.899668	-0.239777
C	4.070672	-1.142098	1.089559
C	-3.494288	-2.470641	-1.346838
C	1.226748	-2.230827	-0.883519
C	-1.103282	-1.233378	-3.768012
C	6.055848	1.393252	2.752661
C	-5.660580	-2.039810	1.526232
H	1.673482	3.689815	-1.551113
H	-2.497530	2.777905	-1.988793
H	-0.478804	4.016152	-2.732945
H	4.621909	-2.052188	1.269045
H	-3.743653	-3.457000	-1.706326
H	0.449795	0.508941	3.180435
H	0.387615	-1.848708	-0.304518
H	1.336480	-1.623182	-1.782099
H	1.037674	-3.263046	-1.165626
H	-0.690949	-1.813701	-4.589630
H	-1.669238	-0.390613	-4.168219
H	-0.294814	-0.835282	-3.155449
H	5.330326	1.837813	3.434322
H	6.981914	1.193408	3.285601
H	6.245182	2.100407	1.944654
H	-6.201362	-1.125206	1.281163
H	-6.360012	-2.790865	1.884668
H	-4.935443	-1.811276	2.307536

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	1.341128
O1	C14	1.365008
O2	C15	1.368079
O2	C21	1.343178
O3	C19	1.331961
O3	H37	0.966761
O4	C22	1.319688
O4	C28	1.422088
O5	C29	1.418165
O5	C23	1.326638
O6	C24	1.323205
O6	C30	1.418745
O7	C25	1.323170
O7	C31	1.418730
O8	C19	1.200328
N9	C22	1.328326
N9	C20	1.312788
N10	C21	1.313444
N10	C23	1.325215
N11	C20	1.313565
N11	C24	1.324627
N12	C21	1.312117
N12	C25	1.323097
C13	C19	1.487465
C13	C14	1.397813
C13	C15	1.393906
C14	C16	1.383673
C15	C17	1.382818
C16	H32	1.081328
C16	C18	1.384727
C17	C18	1.382528
C17	H33	1.080993
C18	H34	1.081507
C22	C26	1.387545
C23	C27	1.385487
C24	C26	1.389858
C25	C27	1.391532
C26	H35	1.079046
C27	H36	1.079036
C28	H39	1.090284
C28	H38	1.088761
C28	H40	1.086651
C29	H43	1.089649
C29	H41	1.087129
C29	H42	1.091203
C30	H46	1.090317
C30	H45	1.086996
C30	H44	1.090265
C31	H49	1.090178
C31	H47	1.090415
C31	H48	1.087090

Total SCF energy

	Value	Units
Total Energy	-1555.82767671	Eh
Nuclear Repulsion	3247.25297120	Eh
Electronic Energy	-4803.08064792	Eh
One Electron Energy	-8584.53510733	Eh
Two Electron Energy	3781.45445942	Eh
Potential Energy	-3105.63181670	Eh
Kinetic Energy	1549.80413999	Eh
Virial Ratio	2.00388664
Dispersion correction	-0.027165379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.27693	-0.93790	0.33903
y	-4.79819	5.10499	0.30680
z	-4.67881	4.27950	-0.39930
μ [Debye]			1.54300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.82767671	Eh
Final Single Point Energy	-1555.85484209
Nuclear Repulsion	3247.2529712	Eh
Dispersion correction	-0.027165379	Eh

Report data

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