bispyribac-Na_CONF36_water

Title:	bispyribac-Na_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430696
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_CONF36_water
O	1.617934	0.486412	1.846751
O	-1.898479	1.195620	-1.373042
O	0.239200	-1.510684	0.685406
O	5.564054	-1.687727	2.070850
O	-4.144702	-1.580451	1.476755
O	4.658090	1.142092	-1.493257
O	-5.273960	-1.306348	-3.016053
O	-0.108999	-0.944437	-1.442374
N	3.552020	-0.600704	1.965128
N	-2.989949	-0.172504	0.092636
N	3.089888	0.831089	0.141978
N	-3.549690	-0.040686	-2.199182
C	-0.121345	0.758042	0.208698
C	0.709037	1.286800	1.195365
C	-1.066140	1.613447	-0.362418
C	0.622749	2.609355	1.587168
C	-1.179961	2.932143	0.031227
C	-0.325451	3.429411	1.002061
C	-0.000460	-0.641534	-0.278153
C	2.807230	0.233328	1.273154
C	-2.851163	0.275729	-1.131382
C	4.744769	-0.857073	1.445149
C	-3.953394	-1.070061	0.270705
C	4.291022	0.566826	-0.359268
C	-4.514326	-0.929922	-1.999544
C	5.188899	-0.288891	0.258616
C	-4.775282	-1.498063	-0.759184
C	5.129991	-2.313439	3.275122
C	-3.285579	-1.171044	2.538914
C	3.762220	2.055780	-2.122387
C	-5.039301	-0.742061	-4.303456
H	1.291599	2.988192	2.347778
H	-1.930876	3.563858	-0.422943
H	-0.403403	4.463609	1.305685
H	6.165920	-0.497026	-0.150871
H	-5.561435	-2.223354	-0.609871
H	0.340993	-2.399173	0.309091
H	5.957375	-2.942469	3.591690
H	4.915680	-1.585176	4.055745
H	4.251120	-2.935261	3.111043
H	-3.405761	-0.112565	2.767578
H	-3.586835	-1.758896	3.401508
H	-2.239385	-1.373134	2.311411
H	3.526513	2.899075	-1.474620
H	4.284411	2.416840	-3.003559
H	2.836881	1.568424	-2.426329
H	-4.039742	-0.973317	-4.669821
H	-5.773938	-1.198403	-4.960981
H	-5.182792	0.337866	-4.302868

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	1.344429
O1	C14	1.375143
O2	C15	1.374310
O2	C21	1.346182
O3	C19	1.319585
O3	H37	0.970251
O4	C28	1.424850
O4	C22	1.323902
O5	C23	1.323500
O5	C29	1.426145
O6	C24	1.323481
O6	C30	1.425908
O7	C31	1.425093
O7	C25	1.323643
O8	C19	1.207866
N9	C20	1.314971
N9	C22	1.326180
N10	C21	1.310875
N10	C23	1.328738
N11	C20	1.310257
N11	C24	1.328083
N12	C21	1.314631
N12	C25	1.327071
C13	C15	1.396613
C13	C14	1.393783
C13	C19	1.486758
C14	C16	1.382066
C15	C17	1.380895
C16	H32	1.081390
C16	C18	1.383447
C17	C18	1.385634
C17	H33	1.081299
C18	H34	1.080662
C22	C26	1.388504
C23	C27	1.385409
C24	C26	1.385718
C25	C27	1.389019
C26	H35	1.079616
C27	H36	1.079990
C28	H38	1.086489
C28	H39	1.088884
C28	H40	1.089036
C29	H42	1.086459
C29	H43	1.089550
C29	H41	1.089545
C30	H45	1.086053
C30	H44	1.089177
C30	H46	1.089105
C31	H48	1.086406
C31	H47	1.089413
C31	H49	1.089418

Solvation input


CPCM Dielectric	-0.04772480Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1555.84771844	Eh
Nuclear Repulsion	3160.13661773	Eh
Electronic Energy	-4715.98433617	Eh
One Electron Energy	-8412.05114692	Eh
Two Electron Energy	3696.06681074	Eh
Potential Energy	-3105.55728485	Eh
Kinetic Energy	1549.70956641	Eh
Virial Ratio	2.00396084
Dispersion correction	-0.024471669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.77114	-0.60045	0.17070
y	-0.16427	0.69629	0.53202
z	0.98772	0.12743	1.11515
μ [Debye]			3.17037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84771844	Eh
Final Single Point Energy	-1555.87219011
CPCM Dielectric	-0.0477248	Eh
Nuclear Repulsion	3160.13661773	Eh
Dispersion correction	-0.024471669	Eh

Report data

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