fenpyrazamine_CONF21_octanol

Title:	fenpyrazamine_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437388
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
fenpyrazamine_CONF21_octanol
S	3.127980	0.007684	0.701841
O	-1.223947	-1.816679	1.608351
O	2.301087	1.361533	-1.406846
N	0.617754	-1.125166	0.395992
N	0.809033	-0.126580	-0.560597
N	-0.481280	1.593886	-1.578430
C	1.123790	-2.455785	-0.039837
C	-1.353500	0.004756	0.052308
C	-0.735096	-1.046475	0.797521
C	-0.392367	0.556170	-0.756562
C	-2.765531	0.381887	0.168038
C	0.196396	-3.137888	-1.034166
C	1.453399	-3.324440	1.161028
C	-3.643630	0.315916	-0.926299
C	2.035951	0.524578	-0.578677
C	-3.254937	0.774717	1.416065
C	-4.977407	0.673728	-0.732770
C	-3.192833	-0.146888	-2.280016
C	-4.585728	1.114470	1.591952
C	-5.451191	1.069400	0.508006
C	4.625498	0.929373	0.215202
C	4.622585	2.333978	0.711840
C	5.486572	2.792688	1.608751
H	2.064713	-2.244611	-0.549405
H	-0.010379	-2.500275	-1.895557
H	0.673189	-4.043539	-1.411245
H	-0.752241	-3.430262	-0.582984
H	2.091872	-2.793322	1.867320
H	1.996759	-4.207282	0.822667
H	0.565484	-3.665154	1.689510
H	-2.575585	0.822081	2.258298
H	-1.305420	2.171991	-1.542535
H	0.312387	1.934633	-2.094782
H	-5.660969	0.623922	-1.572424
H	-2.468347	-0.959456	-2.211073
H	-4.038056	-0.503639	-2.868246
H	-2.722352	0.654354	-2.854221
H	-4.943971	1.414595	2.568294
H	-6.494222	1.333306	0.628796
H	5.450939	0.360623	0.646304
H	4.722250	0.874080	-0.869768
H	3.870042	2.996538	0.297852
H	5.460351	3.823173	1.938673
H	6.252111	2.160328	2.043642

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C21	1.824524
S1	C15	1.760521
O2	C9	1.220506
O3	C15	1.206919
N4	N5	1.396003
N4	C7	1.488814
N4	C9	1.413372
N5	C15	1.389123
N5	C10	1.395676
N6	H32	1.007323
N6	C10	1.326735
N6	H33	1.006298
C7	C12	1.521188
C7	H24	1.090683
C7	C13	1.518315
C8	C10	1.371898
C8	C11	1.466101
C8	C9	1.429284
C11	C14	1.404629
C11	C16	1.396927
C12	H26	1.090745
C12	H25	1.091467
C12	H27	1.090394
C13	H29	1.090476
C13	H30	1.088013
C13	H28	1.090221
C14	C18	1.499985
C14	C17	1.394433
C16	H31	1.083106
C16	C19	1.384692
C17	H34	1.083862
C17	C20	1.385840
C18	H35	1.090825
C18	H36	1.089811
C18	H37	1.092269
C19	H38	1.082431
C19	C20	1.387803
C20	H39	1.082659
C21	H40	1.091182
C21	H41	1.090678
C21	C22	1.489823
C22	H42	1.084755
C22	C23	1.327154
C23	H44	1.084002
C23	H43	1.082329

Solvation input


CPCM Dielectric	-0.03624145Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1373.46360370	Eh
Nuclear Repulsion	2129.99642153	Eh
Electronic Energy	-3503.46002523	Eh
One Electron Energy	-6109.77450185	Eh
Two Electron Energy	2606.31447663	Eh
Potential Energy	-2741.95814486	Eh
Kinetic Energy	1368.49454116	Eh
Virial Ratio	2.00363104
Dispersion correction	-0.023160130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.05984	-0.69448	1.36536
y	-5.39087	6.70093	1.31006
z	-4.69139	2.67705	-2.01435
μ [Debye]			7.02478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.4636037	Eh
Final Single Point Energy	-1373.48676383
CPCM Dielectric	-0.03624145	Eh
Nuclear Repulsion	2129.99642153	Eh
Dispersion correction	-0.023160130	Eh

Report data

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