orysastrobin_CONF62_octanol

Title:	orysastrobin_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/230429
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H25N5O5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

53
orysastrobin_CONF62_octanol
O	0.287716	1.901218	0.163724
O	3.652802	1.808233	1.804939
O	0.537364	-1.520051	1.633080
O	-4.357545	-1.393031	-0.365075
O	-2.482090	-0.802317	-3.897246
N	2.649437	1.120873	2.380722
N	0.607542	-0.200376	3.462260
N	-0.582823	1.049390	-0.435796
N	-3.574912	-0.483690	0.253032
N	-2.859982	-0.278621	-2.695691
C	2.217649	0.783788	-0.827174
C	2.521253	-0.063299	0.242824
C	1.441924	2.059311	-0.642493
C	2.650460	0.434961	-2.101356
C	3.244663	-1.230035	0.018613
C	2.111502	0.247483	1.631728
C	3.385893	-0.720599	-2.319379
C	3.683718	-1.557196	-1.255290
C	1.009417	-0.570824	2.245857
C	-1.625111	0.796652	0.253702
C	-2.531023	-0.157978	-0.400041
C	-1.981609	1.351673	1.592201
C	-2.149582	-0.701138	-1.732669
C	-0.413431	-0.907291	4.195003
C	-1.021916	-1.677068	-1.828665
C	4.205285	2.738105	2.725216
C	-5.443433	-1.746878	0.474334
C	-3.332773	-0.323737	-4.920244
H	2.040479	2.811387	-0.124723
H	1.169449	2.474378	-1.617422
H	2.404501	1.078507	-2.937597
H	3.476240	-1.884995	0.849268
H	3.715481	-0.969625	-3.319760
H	4.250909	-2.465048	-1.413674
H	1.075424	0.574797	3.905226
H	-2.225653	0.550209	2.287902
H	-2.872119	1.976996	1.507116
H	-1.187106	1.953789	2.022148
H	-0.805238	-0.251884	4.969005
H	-0.024516	-1.809613	4.672459
H	-1.236815	-1.195586	3.543455
H	-1.378438	-2.635878	-2.210805
H	-0.562002	-1.849356	-0.859343
H	-0.247099	-1.322806	-2.510420
H	4.638712	2.234190	3.591396
H	4.993114	3.260857	2.186730
H	3.460161	3.461910	3.060973
H	-6.074485	-0.885180	0.702527
H	-5.101565	-2.200887	1.407121
H	-6.028478	-2.477382	-0.081305
H	-3.299469	0.765631	-5.002219
H	-2.967064	-0.757476	-5.849792
H	-4.368515	-0.638181	-4.768554

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	C13	1.416748
O1	N8	1.357525
O2	C26	1.420144
O2	N6	1.345634
O3	C19	1.224484
O4	C27	1.417381
O4	N9	1.349619
O5	C28	1.413940
O5	N10	1.364109
N6	C16	1.270109
N7	C24	1.441883
N7	C19	1.333556
N7	H35	1.007981
N8	C20	1.275009
N9	C21	1.273694
N10	C23	1.269094
C11	C13	1.504266
C11	C12	1.398080
C11	C14	1.390160
C12	C16	1.481059
C12	C15	1.390994
C13	H30	1.094079
C13	H29	1.091775
C14	C17	1.386980
C14	H31	1.083488
C15	C18	1.386590
C15	H32	1.082861
C16	C19	1.503786
C17	C18	1.385958
C17	H33	1.082314
C18	H34	1.082121
C20	C22	1.492219
C20	C21	1.469481
C21	C23	1.488764
C22	H37	1.091456
C22	H36	1.088991
C22	H38	1.085649
C23	C25	1.494418
C24	H40	1.092430
C24	H41	1.088848
C24	H39	1.087267
C25	H42	1.091996
C25	H44	1.091161
C25	H43	1.086641
C26	H45	1.091814
C26	H47	1.091713
C26	H46	1.088077
C27	H49	1.092286
C27	H48	1.092164
C27	H50	1.088416
C28	H53	1.092999
C28	H51	1.092955
C28	H52	1.089005

Solvation input


CPCM Dielectric	-0.04237749Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1350.76237035	Eh
Nuclear Repulsion	2821.31861223	Eh
Electronic Energy	-4172.08098258	Eh
One Electron Energy	-7456.03007578	Eh
Two Electron Energy	3283.94909320	Eh
Potential Energy	-2695.95774247	Eh
Kinetic Energy	1345.19537212	Eh
Virial Ratio	2.00413843
Dispersion correction	-0.029836870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.65242	7.53719	0.88477
y	-0.28298	1.46010	1.17712
z	3.57615	-2.00892	1.56723
μ [Debye]			5.46614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1350.76237035	Eh
CPCM Dielectric	-0.04237749	Eh
Nuclear Repulsion	2821.31861223	Eh
Dispersion correction	-0.029836870	Eh

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