bispyribac-Na_CONF58_octanol

Title:	bispyribac-Na_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430710
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_CONF58_octanol
O	1.497936	1.922676	1.190002
O	-1.453299	0.324351	-2.291909
O	0.017871	-0.369717	1.376294
O	4.240014	-1.121834	-0.813891
O	-4.178986	-0.345249	1.300916
O	4.635076	-0.113807	3.702605
O	-4.229439	-3.125455	-2.501889
O	0.069451	-1.349976	-0.624200
N	2.853127	0.418958	0.142476
N	-2.803010	0.042881	-0.475614
N	3.048028	0.933480	2.437593
N	-2.871881	-1.381669	-2.357820
C	0.014915	1.024921	-0.502534
C	0.757305	2.072699	0.046223
C	-0.748821	1.300055	-1.639336
C	0.743731	3.338242	-0.512384
C	-0.787977	2.565601	-2.195788
C	-0.035481	3.580957	-1.630495
C	0.044556	-0.354171	0.053953
C	2.512240	1.043380	1.243409
C	-2.420779	-0.367949	-1.666825
C	3.851526	-0.450111	0.254486
C	-3.743709	-0.684362	0.102157
C	4.046358	0.065024	2.533166
C	-3.819711	-2.105328	-1.764863
C	4.506181	-0.681869	1.454846
C	-4.307619	-1.806623	-0.501585
C	3.563592	-0.894229	-2.048700
C	-3.611306	0.798885	1.935284
C	4.171698	0.629918	4.825406
C	-5.208444	-4.006763	-1.972716
H	1.338479	4.124901	-0.067808
H	-1.400699	2.747076	-3.068618
H	-0.055783	4.570518	-2.066104
H	5.314717	-1.392345	1.546705
H	-5.068968	-2.381167	0.003569
H	0.058057	-1.284401	1.697437
H	4.039651	-1.554481	-2.769051
H	2.504275	-1.140077	-1.979967
H	3.670078	0.137987	-2.382526
H	-2.538211	0.684933	2.086375
H	-3.796879	1.708909	1.364746
H	-4.105379	0.873348	2.900509
H	4.301020	1.702738	4.681289
H	3.124237	0.422433	5.044678
H	4.782942	0.306030	5.663869
H	-6.150693	-3.492990	-1.772307
H	-5.378331	-4.763630	-2.733960
H	-4.858482	-4.496857	-1.062044

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	1.343438
O1	C14	1.370865
O2	C15	1.368992
O2	C21	1.343885
O3	H37	0.970255
O3	C19	1.322702
O4	C22	1.320441
O4	C28	1.426220
O5	C23	1.319654
O5	C29	1.426088
O6	C24	1.321422
O6	C30	1.424264
O7	C25	1.323534
O7	C31	1.419570
O8	C19	1.205047
N9	C20	1.310786
N9	C22	1.328393
N10	C21	1.316763
N10	C23	1.321974
N11	C20	1.313477
N11	C24	1.326655
N12	C21	1.307132
N12	C25	1.331789
C13	C15	1.396893
C13	C14	1.396466
C13	C19	1.487431
C14	C16	1.383411
C15	C17	1.383032
C16	H32	1.081760
C16	C18	1.384288
C17	C18	1.384469
C17	H33	1.081755
C18	H34	1.081387
C22	C26	1.386777
C23	C27	1.393545
C24	C26	1.389986
C25	C27	1.386777
C26	H35	1.080252
C27	H36	1.079321
C28	H40	1.090068
C28	H38	1.086955
C28	H39	1.089641
C29	H41	1.089654
C29	H42	1.089998
C29	H43	1.086882
C30	H44	1.090154
C30	H46	1.086988
C30	H45	1.090094
C31	H47	1.091769
C31	H48	1.086831
C31	H49	1.091782

Solvation input


CPCM Dielectric	-0.04432051Eh
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	-1555.84852389	Eh
Nuclear Repulsion	3211.28213377	Eh
Electronic Energy	-4767.13065767	Eh
One Electron Energy	-8514.20926755	Eh
Two Electron Energy	3747.07860989	Eh
Potential Energy	-3105.57963929	Eh
Kinetic Energy	1549.73111539	Eh
Virial Ratio	2.00394740
Dispersion correction	-0.025810230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.06082	3.10041	-0.96041
y	-2.73137	3.15959	0.42822
z	6.62184	-4.85461	1.76723
μ [Debye]			5.22701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84852389	Eh
Final Single Point Energy	-1555.87433412
CPCM Dielectric	-0.04432051	Eh
Nuclear Repulsion	3211.28213377	Eh
Dispersion correction	-0.025810230	Eh

Report data

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