bispyribac-Na_CONF3_octanol

Title:	bispyribac-Na_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430720
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_CONF3_octanol
O	2.249869	0.773706	-1.312031
O	-2.257064	1.472136	0.292094
O	0.554555	-1.246497	-0.591358
O	2.878828	0.582639	3.197670
O	-5.481438	-1.505121	1.324988
O	5.619044	-1.770267	0.276616
O	-3.017030	-1.982199	-2.583445
O	-0.551207	-0.558983	1.215783
N	2.540486	0.717304	0.945574
N	-3.862854	0.021255	0.806878
N	3.923551	-0.477916	-0.545658
N	-2.616248	-0.227399	-1.181111
C	-0.012676	1.019809	-0.482436
C	1.110064	1.518176	-1.146217
C	-1.134548	1.846837	-0.398038
C	1.115097	2.782343	-1.707872
C	-1.148995	3.107207	-0.967315
C	-0.019552	3.570842	-1.620296
C	-0.036231	-0.325829	0.151205
C	2.927372	0.322543	-0.242614
C	-2.934787	0.365175	-0.055708
C	3.226271	0.231036	1.972894
C	-4.536575	-1.080819	0.504348
C	4.603702	-0.951711	0.490549
C	-3.297136	-1.329895	-1.468563
C	4.297096	-0.634222	1.808845
C	-4.293275	-1.827366	-0.642730
C	1.766603	1.459249	3.364033
C	-5.715874	-0.787444	2.532396
C	5.939407	-2.133325	-1.062551
C	-1.983441	-1.476003	-3.424482
H	2.003962	3.141417	-2.209164
H	-2.038995	3.717662	-0.893771
H	-0.022781	4.557376	-2.063275
H	4.851986	-1.034594	2.644691
H	-4.840038	-2.730342	-0.871957
H	0.528387	-2.104206	-0.138611
H	0.850767	1.032052	2.956454
H	1.654791	1.590959	4.437177
H	1.944687	2.429616	2.900054
H	-6.504205	-1.330596	3.047464
H	-4.828379	-0.759338	3.165005
H	-6.050612	0.232019	2.339957
H	6.784868	-2.812496	-0.987243
H	5.111083	-2.645802	-1.552295
H	6.227739	-1.267751	-1.659292
H	-2.216655	-0.477585	-3.795029
H	-1.022153	-1.449311	-2.911589
H	-1.923635	-2.164339	-4.263566

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	1.343954
O1	C14	1.371454
O2	C15	1.369936
O2	C21	1.343740
O3	H37	0.970221
O3	C19	1.322141
O4	C28	1.425891
O4	C22	1.320764
O5	C23	1.321457
O5	C29	1.424028
O6	C24	1.321636
O6	C30	1.424013
O7	C31	1.425442
O7	C25	1.321712
O8	C19	1.205358
N9	C20	1.310461
N9	C22	1.327458
N10	C21	1.312876
N10	C23	1.326647
N11	C20	1.313371
N11	C24	1.326956
N12	C21	1.311161
N12	C25	1.327303
C13	C14	1.396252
C13	C15	1.396315
C13	C19	1.487547
C14	C16	1.383329
C15	C17	1.383046
C16	C18	1.384496
C16	H32	1.081808
C17	C18	1.384552
C17	H33	1.081741
C18	H34	1.081430
C22	C26	1.386452
C23	C27	1.390077
C24	C26	1.390220
C25	C27	1.386279
C26	H35	1.080203
C27	H36	1.080213
C28	H40	1.090230
C28	H39	1.086963
C28	H38	1.089667
C29	H41	1.087095
C29	H42	1.090244
C29	H43	1.090132
C30	H46	1.090162
C30	H44	1.087083
C30	H45	1.090230
C31	H48	1.089884
C31	H49	1.086943
C31	H47	1.090198

Solvation input


CPCM Dielectric	-0.03757086Eh
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	-1555.84945486	Eh
Nuclear Repulsion	3226.76490619	Eh
Electronic Energy	-4782.61436105	Eh
One Electron Energy	-8545.07188812	Eh
Two Electron Energy	3762.45752707	Eh
Potential Energy	-3105.59700573	Eh
Kinetic Energy	1549.74755087	Eh
Virial Ratio	2.00393735
Dispersion correction	-0.026083532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53046	-0.08259	0.44787
y	-1.96217	2.09294	0.13076
z	0.12876	-0.95527	-0.82651
μ [Debye]			2.41244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84945486	Eh
Final Single Point Energy	-1555.87553839
CPCM Dielectric	-0.03757086	Eh
Nuclear Repulsion	3226.76490619	Eh
Dispersion correction	-0.026083532	Eh

Report data

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