orysastrobin_CONF75_octanol

Title:	orysastrobin_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/230424
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H25N5O5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

53
orysastrobin_CONF75_octanol
O	0.138612	1.760994	0.549648
O	3.741465	1.596430	1.985234
O	0.588619	-1.667239	1.570061
O	-4.357603	-1.522969	-0.749828
O	-2.208720	-0.266173	-3.997959
N	2.757626	0.855673	2.532109
N	0.690666	-0.523047	3.516150
N	-0.690468	0.999873	-0.209537
N	-3.656454	-0.702317	0.063909
N	-2.682801	0.069606	-2.762648
C	2.087495	0.928828	-0.645573
C	2.493813	-0.042179	0.273282
C	1.280016	2.121720	-0.214748
C	2.421516	0.768028	-1.984637
C	3.220698	-1.146311	-0.156407
C	2.168124	0.085800	1.711844
C	3.159638	-0.327369	-2.410539
C	3.558310	-1.288361	-1.494503
C	1.073265	-0.783310	2.264648
C	-1.748395	0.610808	0.386281
C	-2.590263	-0.245374	-0.459797
C	-2.174638	0.918901	1.782163
C	-2.106759	-0.568420	-1.830088
C	-0.317087	-1.291367	4.203237
C	-1.025228	-1.587870	-1.985200
C	4.331144	2.436427	2.965145
C	-5.509045	-2.004706	-0.077956
C	-2.813230	0.545913	-4.984186
H	1.856601	2.779609	0.438147
H	0.980745	2.708812	-1.087690
H	2.093630	1.508346	-2.704561
H	3.530541	-1.897314	0.559450
H	3.410899	-0.434230	-3.457896
H	4.126459	-2.150877	-1.817937
H	1.176467	0.200894	4.022494
H	-2.390600	0.000655	2.327384
H	-3.096796	1.502477	1.768238
H	-1.427629	1.481945	2.333569
H	-0.775789	-0.669968	4.969522
H	0.101380	-2.178661	4.684667
H	-1.095572	-1.613367	3.514396
H	-0.192483	-1.197259	-2.572526
H	-1.402976	-2.472988	-2.502051
H	-0.637212	-1.901417	-1.019048
H	3.605206	3.135031	3.385945
H	4.786057	1.855946	3.770198
H	5.107495	2.998578	2.449982
H	-6.181091	-1.191592	0.205092
H	-5.246562	-2.581435	0.811775
H	-6.019673	-2.656851	-0.784205
H	-3.900202	0.432366	-4.996818
H	-2.567072	1.602416	-4.849274
H	-2.414212	0.212884	-5.941230

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	1.420291
O1	N8	1.357586
O2	C26	1.418993
O2	N6	1.347491
O3	C19	1.224199
O4	C27	1.417498
O4	N9	1.351757
O5	C28	1.413351
O5	N10	1.365098
N6	C16	1.270060
N7	C24	1.441517
N7	C19	1.334307
N7	H35	1.008205
N8	C20	1.274982
N9	C21	1.272725
N10	C23	1.268294
C11	C13	1.503537
C11	C12	1.397227
C11	C14	1.389431
C12	C16	1.480511
C12	C15	1.390001
C13	H30	1.093740
C13	H29	1.091577
C14	C17	1.387844
C14	H31	1.083453
C15	C18	1.387322
C15	H32	1.082802
C16	C19	1.503217
C17	C18	1.386206
C17	H33	1.082362
C18	H34	1.082283
C20	C22	1.491674
C20	C21	1.468890
C21	C23	1.488567
C22	H37	1.091389
C22	H36	1.089533
C22	H38	1.085859
C23	C25	1.494338
C24	H40	1.092785
C24	H41	1.088221
C24	H39	1.087997
C25	H43	1.092365
C25	H42	1.091326
C25	H44	1.087344
C26	H45	1.091836
C26	H46	1.091794
C26	H47	1.088176
C27	H49	1.092307
C27	H48	1.092207
C27	H50	1.088495
C28	H52	1.093158
C28	H51	1.092960
C28	H53	1.089062

Solvation input


CPCM Dielectric	-0.04286718Eh
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	-1350.76282831	Eh
Nuclear Repulsion	2820.38923782	Eh
Electronic Energy	-4171.15206613	Eh
One Electron Energy	-7454.22288323	Eh
Two Electron Energy	3283.07081710	Eh
Potential Energy	-2695.95587371	Eh
Kinetic Energy	1345.19304540	Eh
Virial Ratio	2.00414051
Dispersion correction	-0.029789362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.20748	7.08466	0.87717
y	-0.32577	1.40282	1.07705
z	2.97846	-1.35401	1.62445
μ [Debye]			5.43273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1350.76282831	Eh
CPCM Dielectric	-0.04286718	Eh
Nuclear Repulsion	2820.38923782	Eh
Dispersion correction	-0.029789362	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License