orysastrobin_CONF76_octanol

Title:	orysastrobin_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/230423
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H25N5O5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

53
orysastrobin_CONF76_octanol
O	0.139867	1.778929	0.533321
O	3.708151	1.604553	1.997139
O	0.571271	-1.671780	1.560367
O	-4.340971	-1.530764	-0.740299
O	-2.171064	-0.298940	-3.990987
N	2.722085	0.861479	2.534070
N	0.650705	-0.519358	3.502108
N	-0.687117	1.007946	-0.216144
N	-3.650512	-0.696379	0.068279
N	-2.650371	0.059320	-2.764043
C	2.089172	0.927705	-0.650638
C	2.482023	-0.043096	0.274426
C	1.283816	2.126803	-0.233293
C	2.436314	0.762771	-1.985889
C	3.208674	-1.150820	-0.146620
C	2.142810	0.087868	1.709888
C	3.174872	-0.335744	-2.402414
C	3.560276	-1.296496	-1.480653
C	1.046561	-0.783286	2.255949
C	-1.750245	0.633133	0.379768
C	-2.586256	-0.237027	-0.456948
C	-2.186032	0.969459	1.765730
C	-2.094389	-0.578750	-1.819656
C	-0.364797	-1.285272	4.180764
C	-1.026458	-1.614801	-1.953027
C	4.283611	2.449437	2.982325
C	-5.487983	-2.021939	-0.068049
C	-2.735830	0.526529	-4.989702
H	1.860889	2.790213	0.413263
H	0.987644	2.704946	-1.113374
H	2.118825	1.502499	-2.710919
H	3.508149	-1.902103	0.573205
H	3.437302	-0.444740	-3.446795
H	4.128256	-2.161650	-1.796958
H	1.127140	0.210225	4.009155
H	-2.417791	0.063291	2.324295
H	-3.101284	1.562991	1.732111
H	-1.438348	1.533668	2.314974
H	-0.818863	-0.665812	4.950861
H	0.045513	-2.179764	4.655256
H	-1.144811	-1.594742	3.487924
H	-1.408540	-2.498976	-2.467865
H	-0.655376	-1.925368	-0.979323
H	-0.180938	-1.238922	-2.531599
H	3.549457	3.145092	3.393350
H	4.731686	1.872088	3.793545
H	5.063185	3.013879	2.474532
H	-6.172541	-1.215785	0.204871
H	-5.221187	-2.586411	0.828195
H	-5.986871	-2.687879	-0.769701
H	-2.451401	1.574015	-4.861284
H	-2.340992	0.170310	-5.939994
H	-3.826102	0.453805	-5.011407

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	1.420328
O1	N8	1.356472
O2	C26	1.419709
O2	N6	1.346395
O3	C19	1.224400
O4	C27	1.417325
O4	N9	1.351566
O5	C28	1.413432
O5	N10	1.365092
N6	C16	1.270161
N7	C24	1.441680
N7	C19	1.333894
N7	H35	1.008156
N8	C20	1.275083
N9	C21	1.272599
N10	C23	1.268115
C11	C13	1.503533
C11	C12	1.397330
C11	C14	1.389462
C12	C16	1.480800
C12	C15	1.390091
C13	H30	1.093851
C13	H29	1.091403
C14	C17	1.387695
C14	H31	1.083358
C15	C18	1.387260
C15	H32	1.082709
C16	C19	1.502948
C17	C18	1.386082
C17	H33	1.082350
C18	H34	1.082193
C20	C22	1.491280
C20	C21	1.468396
C21	C23	1.488516
C22	H37	1.091374
C22	H36	1.089425
C22	H38	1.085832
C23	C25	1.493876
C24	H40	1.092526
C24	H41	1.088219
C24	H39	1.087638
C25	H42	1.092159
C25	H44	1.091300
C25	H43	1.087315
C26	H46	1.091870
C26	H45	1.091723
C26	H47	1.088202
C27	H49	1.092274
C27	H48	1.092240
C27	H50	1.088430
C28	H51	1.092986
C28	H53	1.092910
C28	H52	1.088965

Solvation input


CPCM Dielectric	-0.04289131Eh
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	-1350.76268586	Eh
Nuclear Repulsion	2823.46903962	Eh
Electronic Energy	-4174.23172547	Eh
One Electron Energy	-7460.38097592	Eh
Two Electron Energy	3286.14925045	Eh
Potential Energy	-2695.96532011	Eh
Kinetic Energy	1345.20263425	Eh
Virial Ratio	2.00413324
Dispersion correction	-0.029863943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.19017	7.06168	0.87151
y	-0.30431	1.40683	1.10252
z	2.99203	-1.35503	1.63700
μ [Debye]			5.48395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1350.76268586	Eh
CPCM Dielectric	-0.04289131	Eh
Nuclear Repulsion	2823.46903962	Eh
Dispersion correction	-0.029863943	Eh

Report data

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