bispyribac-Na_CONF16_octanol

Title:	bispyribac-Na_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430726
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_CONF16_octanol
O	1.969214	1.282790	1.424600
O	-2.587558	1.725742	0.015374
O	-1.690075	0.307938	2.208430
O	5.363318	-1.589614	2.159818
O	-1.824747	-2.375967	-1.823923
O	3.842326	-0.821638	-2.160857
O	-6.068624	-1.100106	-0.429290
O	0.144277	-0.784948	1.563855
N	3.634813	-0.138988	1.800644
N	-2.161119	-0.308260	-0.919146
N	2.851585	0.231371	-0.395098
N	-4.312799	0.342625	-0.201212
C	-0.281027	1.382769	0.682763
C	1.026275	1.855274	0.608903
C	-1.257685	2.053210	-0.058711
C	1.365915	2.946452	-0.170298
C	-0.930550	3.128072	-0.863123
C	0.381221	3.575281	-0.910096
C	-0.570073	0.183038	1.513911
C	2.850287	0.414501	0.902646
C	-3.025333	0.523143	-0.390968
C	4.538652	-0.982886	1.323020
C	-2.645198	-1.487917	-1.291045
C	3.771102	-0.605655	-0.857026
C	-4.782453	-0.837533	-0.583138
C	4.668832	-1.265088	-0.031724
C	-3.981677	-1.826104	-1.143761
C	5.223775	-1.348316	3.556500
C	-0.467056	-1.999870	-2.037647
C	2.939758	-0.124904	-3.011661
C	-6.909773	-0.099532	0.136079
H	2.386862	3.302847	-0.188058
H	-1.704066	3.620395	-1.437368
H	0.634776	4.424020	-1.530484
H	5.415739	-1.946215	-0.412727
H	-4.374273	-2.785036	-1.449422
H	-1.857378	-0.500423	2.718408
H	6.002490	-1.937256	4.034318
H	5.366573	-0.296459	3.804709
H	4.250943	-1.674106	3.925989
H	0.023691	-2.882828	-2.439469
H	-0.395254	-1.187825	-2.762194
H	0.023675	-1.701257	-1.111834
H	3.203659	-0.415797	-4.025366
H	1.903717	-0.404054	-2.816635
H	3.034717	0.956454	-2.909777
H	-6.593730	0.175492	1.142482
H	-6.945592	0.796153	-0.484653
H	-7.901683	-0.541841	0.181729

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	1.342629
O1	C14	1.371945
O2	C15	1.371600
O2	C21	1.342760
O3	C19	1.323768
O3	H37	0.970317
O4	C22	1.322280
O4	C28	1.424225
O5	C29	1.424939
O5	C23	1.321261
O6	C24	1.323517
O6	C30	1.422651
O7	C31	1.424192
O7	C25	1.321684
O8	C19	1.204071
N9	C20	1.314622
N9	C22	1.325599
N10	C23	1.328244
N10	C21	1.310370
N11	C20	1.310602
N11	C24	1.326462
N12	C21	1.313835
N12	C25	1.326354
C13	C15	1.397546
C13	C19	1.487854
C13	C14	1.392033
C14	C16	1.383177
C15	C17	1.381819
C16	H32	1.081511
C16	C18	1.382877
C17	H33	1.081881
C17	C18	1.386703
C18	H34	1.081448
C22	C26	1.389934
C23	C27	1.386448
C24	C26	1.386324
C25	C27	1.390256
C26	H35	1.080263
C27	H36	1.080329
C28	H39	1.090139
C28	H38	1.086995
C28	H40	1.090442
C29	H41	1.087156
C29	H43	1.089549
C29	H42	1.090661
C30	H46	1.090290
C30	H44	1.087134
C30	H45	1.090569
C31	H47	1.090123
C31	H48	1.090341
C31	H49	1.087017

Solvation input


CPCM Dielectric	-0.03742256Eh
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	-1555.84931499	Eh
Nuclear Repulsion	3205.45775988	Eh
Electronic Energy	-4761.30707487	Eh
One Electron Energy	-8502.29054535	Eh
Two Electron Energy	3740.98347048	Eh
Potential Energy	-3105.58859593	Eh
Kinetic Energy	1549.73928094	Eh
Virial Ratio	2.00394262
Dispersion correction	-0.025944841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.83292	-2.11731	-0.28439
y	-3.29384	3.81409	0.52024
z	-5.91202	4.99867	-0.91335
μ [Debye]			2.76781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84931499	Eh
Final Single Point Energy	-1555.87525983
CPCM Dielectric	-0.03742256	Eh
Nuclear Repulsion	3205.45775988	Eh
Dispersion correction	-0.025944841	Eh

Report data

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