bispyribac-Na_CONF2_gas

Title:	bispyribac-Na_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430741
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_CONF2_gas
O	2.232649	0.685133	-1.295721
O	-2.256569	1.396204	0.365435
O	0.572137	-1.341924	-0.500544
O	3.009267	0.518921	3.192713
O	-5.737128	-1.333606	1.216060
O	5.840977	-1.583239	0.164171
O	-3.080274	-2.019318	-2.538486
O	-0.544052	-0.637379	1.291393
N	2.585066	0.628412	0.954032
N	-3.981673	0.057805	0.792095
N	4.017241	-0.438252	-0.587035
N	-2.632642	-0.299090	-1.109279
C	-0.017094	0.930081	-0.422924
C	1.097552	1.423223	-1.104104
C	-1.138073	1.758471	-0.327836
C	1.095381	2.687377	-1.668179
C	-1.153270	3.018813	-0.898561
C	-0.032928	3.480529	-1.565815
C	-0.034435	-0.405762	0.229682
C	2.967762	0.276727	-0.251257
C	-2.977778	0.329336	-0.008479
C	3.343891	0.201325	1.956463
C	-4.714283	-0.990878	0.449849
C	4.766803	-0.854527	0.423104
C	-3.379372	-1.344081	-1.441037
C	4.481589	-0.566621	1.752662
C	-4.464024	-1.757591	-0.683010
C	1.827543	1.285227	3.396100
C	-5.978582	-0.571314	2.388343
C	6.134296	-1.885801	-1.190328
C	-1.973698	-1.580121	-3.314058
H	1.980168	3.036528	-2.182468
H	-2.043406	3.626421	-0.811157
H	-0.038996	4.467018	-2.008959
H	5.098615	-0.915334	2.566562
H	-5.068362	-2.610651	-0.950756
H	0.542848	-2.169946	-0.002218
H	0.940774	0.765488	3.034804
H	1.755678	1.427238	4.471186
H	1.887726	2.255963	2.903458
H	-6.838963	-1.033530	2.865748
H	-5.126467	-0.593467	3.068124
H	-6.205315	0.469523	2.155754
H	5.333639	-2.456908	-1.661077
H	6.304803	-0.984653	-1.779803
H	7.042363	-2.482887	-1.166909
H	-2.115560	-0.563075	-3.681053
H	-1.041740	-1.614720	-2.749836
H	-1.917396	-2.265297	-4.156157

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	1.340929
O1	C14	1.367457
O2	C15	1.364879
O2	C21	1.340955
O3	H37	0.966854
O3	C19	1.333251
O4	C28	1.423047
O4	C22	1.319528
O5	C29	1.419027
O5	C23	1.323160
O6	C24	1.323600
O6	C30	1.418537
O7	C31	1.420886
O7	C25	1.322800
O8	C19	1.200244
N9	C20	1.312578
N9	C22	1.327813
N10	C21	1.312423
N10	C23	1.324230
N11	C20	1.313525
N11	C24	1.324956
N12	C21	1.313697
N12	C25	1.326528
C13	C14	1.396292
C13	C15	1.397092
C13	C19	1.486833
C14	C16	1.384294
C15	C17	1.383626
C16	C18	1.382986
C16	H32	1.081318
C17	C18	1.383321
C17	H33	1.081281
C18	H34	1.081468
C22	C26	1.387672
C23	C27	1.390629
C24	C26	1.389950
C25	C27	1.386386
C26	H35	1.079238
C27	H36	1.079177
C28	H40	1.090251
C28	H39	1.086803
C28	H38	1.089506
C29	H43	1.090343
C29	H42	1.090272
C29	H41	1.087113
C30	H45	1.090239
C30	H46	1.087035
C30	H44	1.090330
C31	H48	1.089995
C31	H49	1.087091
C31	H47	1.090501

Total SCF energy

	Value	Units
Total Energy	-1555.82872566	Eh
Nuclear Repulsion	3213.10815577	Eh
Electronic Energy	-4768.93688143	Eh
One Electron Energy	-8516.23760011	Eh
Two Electron Energy	3747.30071868	Eh
Potential Energy	-3105.62648106	Eh
Kinetic Energy	1549.79775540	Eh
Virial Ratio	2.00389146
Dispersion correction	-0.025816540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49492	-0.23060	0.26432
y	-1.36202	1.54676	0.18475
z	-0.19179	-0.32063	-0.51242
μ [Debye]			1.53892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.82872566	Eh
Final Single Point Energy	-1555.8545422
Nuclear Repulsion	3213.10815577	Eh
Dispersion correction	-0.025816540	Eh

Report data

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