bispyribac-Na_CONF7_octanol

Title:	bispyribac-Na_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430708
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_CONF7_octanol
O	1.922124	2.103842	0.556236
O	-2.089417	1.156112	-1.930530
O	-1.990217	1.802890	0.752226
O	3.349994	-2.149526	-0.200425
O	-1.448558	-2.817664	0.234619
O	3.880153	-0.135707	3.958644
O	-5.693604	-1.348027	-0.930762
O	-0.225949	0.747906	1.617425
N	2.653484	-0.006540	0.140684
N	-1.708524	-0.841072	-0.887535
N	2.914830	1.025932	2.244987
N	-3.868972	-0.079292	-1.455567
C	-0.103866	1.610509	-0.603951
C	1.231276	2.010828	-0.628120
C	-0.773313	1.517364	-1.827852
C	1.864816	2.373865	-1.800741
C	-0.142724	1.846103	-3.014178
C	1.167087	2.296711	-2.993058
C	-0.757267	1.319241	0.699768
C	2.519486	0.978899	0.993682
C	-2.560715	0.018400	-1.391416
C	3.210914	-1.112412	0.611851
C	-2.240945	-1.921987	-0.326406
C	3.469907	-0.087941	2.702643
C	-4.384439	-1.172390	-0.909045
C	3.642349	-1.228521	1.924067
C	-3.608285	-2.151376	-0.300636
C	3.052895	-1.967949	-1.583978
C	-0.036004	-2.645305	0.141380
C	3.663015	0.995967	4.795537
C	-6.509452	-0.358920	-1.550810
H	2.893981	2.704913	-1.777476
H	-0.682996	1.760544	-3.947486
H	1.652685	2.570422	-3.919696
H	4.087980	-2.132247	2.313071
H	-4.039576	-3.029738	0.156348
H	-2.395954	1.585113	1.606600
H	2.054453	-1.564801	-1.746972
H	3.776973	-1.303069	-2.057245
H	3.125561	-2.955077	-2.033687
H	0.301904	-2.791488	-0.884980
H	0.275740	-1.663940	0.494330
H	0.396252	-3.416822	0.773127
H	2.602936	1.234453	4.885234
H	4.049765	0.715645	5.772148
H	4.198396	1.875321	4.436961
H	-6.401622	0.614299	-1.072269
H	-6.288493	-0.261814	-2.613818
H	-7.532527	-0.705565	-1.429043

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	1.346736
O1	C14	1.374271
O2	C15	1.368640
O2	C21	1.344304
O3	C19	1.325456
O3	H37	0.970569
O4	C22	1.324666
O4	C28	1.426694
O5	C23	1.320933
O5	C29	1.426082
O6	C24	1.322166
O6	C30	1.424158
O7	C25	1.321073
O7	C31	1.424219
O8	C19	1.204499
N9	C22	1.325021
N9	C20	1.310210
N10	C23	1.329178
N10	C21	1.311037
N11	C20	1.313116
N11	C24	1.325999
N12	C21	1.313467
N12	C25	1.326369
C13	C19	1.487096
C13	C15	1.398131
C13	C14	1.394074
C14	C16	1.381379
C15	C17	1.383142
C16	H32	1.081349
C16	C18	1.383618
C17	H33	1.081794
C17	C18	1.385315
C18	H34	1.081379
C22	C26	1.386192
C23	C27	1.386687
C24	C26	1.391704
C25	C27	1.389601
C26	H35	1.080107
C27	H36	1.079984
C28	H40	1.087171
C28	H38	1.089028
C28	H39	1.091025
C29	H41	1.090397
C29	H42	1.088501
C29	H43	1.086825
C30	H45	1.087164
C30	H46	1.090171
C30	H44	1.090270
C31	H48	1.090064
C31	H49	1.087048
C31	H47	1.089855

Solvation input


CPCM Dielectric	-0.03640619Eh
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	-1555.84737424	Eh
Nuclear Repulsion	3272.86943643	Eh
Electronic Energy	-4828.71681067	Eh
One Electron Energy	-8637.18620255	Eh
Two Electron Energy	3808.46939188	Eh
Potential Energy	-3105.58865870	Eh
Kinetic Energy	1549.74128446	Eh
Virial Ratio	2.00394007
Dispersion correction	-0.028142564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.00317	-2.09509	-0.09192
y	-6.83751	6.58705	-0.25046
z	-1.06510	0.04256	-1.02254
μ [Debye]			2.68610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84737424	Eh
Final Single Point Energy	-1555.87551681
CPCM Dielectric	-0.03640619	Eh
Nuclear Repulsion	3272.86943643	Eh
Dispersion correction	-0.028142564	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License