bispyribac-Na_CONF25_gas

Title:	bispyribac-Na_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430738
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_CONF25_gas
O	1.967865	1.747451	0.953487
O	-2.520705	1.646191	-0.745645
O	-1.740883	1.026472	1.851843
O	3.737257	-1.614829	-1.568348
O	-6.014876	-1.161640	-0.332842
O	5.134505	-0.868891	2.802611
O	-1.713248	-2.842517	-0.848336
O	0.127192	-0.177661	1.703469
N	2.812682	0.071325	-0.338436
N	-4.250730	0.268475	-0.541481
N	3.531462	0.461344	1.874974
N	-2.069012	-0.587759	-0.812457
C	-0.251678	1.566080	0.124649
C	1.058810	2.012643	-0.032879
C	-1.192655	1.951884	-0.834585
C	1.432423	2.812945	-1.097541
C	-0.825644	2.736841	-1.913147
C	0.483561	3.171187	-2.036536
C	-0.578041	0.701226	1.290271
C	2.797392	0.702668	0.813512
C	-2.950593	0.377766	-0.694233
C	3.662428	-0.942499	-0.428127
C	-4.714471	-0.970986	-0.485642
C	4.366046	-0.560102	1.770619
C	-2.547925	-1.824707	-0.746701
C	4.484581	-1.329383	0.618033
C	-3.898661	-2.092752	-0.577611
C	2.963502	-1.157718	-2.663986
C	-6.853233	-0.020669	-0.239742
C	5.010852	-0.091948	3.983430
C	-0.332611	-2.566269	-1.043771
H	2.454705	3.156067	-1.174612
H	-1.575897	3.015608	-2.640234
H	0.763864	3.795624	-2.873890
H	5.173608	-2.156108	0.540407
H	-4.287484	-3.098012	-0.525969
H	-1.904670	0.414269	2.581878
H	3.249208	-0.150031	-2.969595
H	3.163291	-1.852756	-3.475848
H	1.896808	-1.151639	-2.439874
H	-6.604431	0.596067	0.624300
H	-6.793458	0.600829	-1.133375
H	-7.863201	-0.407891	-0.132195
H	5.271940	0.952567	3.810509
H	4.000010	-0.130688	4.389699
H	5.707757	-0.528015	4.694631
H	-0.165136	-2.032091	-1.979976
H	0.088731	-1.980016	-0.228272
H	0.155776	-3.536201	-1.088358

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	1.367343
O1	C20	1.341372
O2	C21	1.340279
O2	C15	1.365678
O3	C19	1.331672
O3	H37	0.966732
O4	C22	1.325794
O4	C28	1.417064
O5	C23	1.323159
O5	C29	1.418917
O6	C24	1.323211
O6	C30	1.418895
O7	C31	1.421501
O7	C25	1.320209
O8	C19	1.200220
N9	C20	1.313702
N9	C22	1.325878
N10	C21	1.313634
N10	C23	1.324552
N11	C20	1.312935
N11	C24	1.323168
N12	C25	1.328052
N12	C21	1.312783
C13	C19	1.487669
C13	C15	1.398003
C13	C14	1.393418
C14	C16	1.383320
C15	C17	1.383528
C16	H32	1.081080
C16	C18	1.382168
C17	H33	1.081317
C17	C18	1.384882
C18	H34	1.081505
C22	C26	1.385664
C23	C27	1.390095
C24	C26	1.390791
C25	C27	1.387417
C26	H35	1.079008
C27	H36	1.079073
C28	H39	1.087250
C28	H40	1.090000
C28	H38	1.091081
C29	H43	1.086988
C29	H41	1.090337
C29	H42	1.090143
C30	H45	1.090118
C30	H44	1.090450
C30	H46	1.087032
C31	H47	1.090813
C31	H48	1.089156
C31	H49	1.086866

Total SCF energy

	Value	Units
Total Energy	-1555.82812446	Eh
Nuclear Repulsion	3222.50696375	Eh
Electronic Energy	-4778.33508820	Eh
One Electron Energy	-8535.00492821	Eh
Two Electron Energy	3756.66984000	Eh
Potential Energy	-3105.62768727	Eh
Kinetic Energy	1549.79956282	Eh
Virial Ratio	2.00388990
Dispersion correction	-0.026400489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.06796	-2.26733	-0.19938
y	-4.89161	5.08246	0.19085
z	-4.07822	3.51251	-0.56571
μ [Debye]			1.59993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.82812446	Eh
Final Single Point Energy	-1555.85452495
Nuclear Repulsion	3222.50696375	Eh
Dispersion correction	-0.026400489	Eh

Report data

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