fenpyrazamine_CONF7_octanol

Title:	fenpyrazamine_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437370
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_CONF7_octanol
S	3.123793	-0.223628	0.859421
O	-1.302721	-2.081179	1.155353
O	2.443492	1.510468	-1.012293
N	0.618984	-1.224802	0.196208
N	0.885309	-0.073536	-0.545598
N	-0.314369	1.846483	-1.277606
C	1.151813	-2.466897	-0.423866
C	-1.303056	0.011230	-0.017107
C	-0.754293	-1.186614	0.529446
C	-0.288463	0.671963	-0.663324
C	-2.692615	0.470025	0.112134
C	0.301119	-2.959460	-1.584810
C	1.386998	-3.531488	0.633383
C	-3.757423	-0.253611	-0.448383
C	2.119378	0.545098	-0.367973
C	-2.955962	1.661249	0.790579
C	-5.052015	0.235596	-0.287778
C	-3.528393	-1.520042	-1.216681
C	-4.249270	2.140758	0.929746
C	-5.303554	1.418130	0.392526
C	4.591362	0.855000	0.763509
C	4.386964	2.136471	1.495490
C	4.436998	3.336163	0.931039
H	2.129183	-2.188558	-0.820709
H	0.808719	-3.789810	-2.077653
H	-0.674581	-3.321360	-1.259304
H	0.152741	-2.181526	-2.335535
H	1.945462	-4.357322	0.191726
H	0.459498	-3.935504	1.033270
H	1.975875	-3.139293	1.462946
H	-2.132000	2.213558	1.227276
H	-1.169056	2.379052	-1.279871
H	0.477774	2.210856	-1.778478
H	-5.879915	-0.318195	-0.714916
H	-4.411663	-1.790018	-1.795003
H	-2.691072	-1.427238	-1.910003
H	-3.306192	-2.357639	-0.554178
H	-4.430552	3.067032	1.459684
H	-6.320407	1.774930	0.497104
H	5.375814	0.258706	1.235345
H	4.874088	1.001880	-0.278852
H	4.197519	2.048757	2.560990
H	4.301795	4.235246	1.518816
H	4.629345	3.468686	-0.126983

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	1.823841
S1	C15	1.762466
O2	C9	1.221794
O3	C15	1.205047
N4	C7	1.487010
N4	N5	1.395213
N4	C9	1.413646
N5	C15	1.391828
N5	C10	1.395482
N6	H32	1.007038
N6	C10	1.325711
N6	H33	1.005550
C7	C12	1.521213
C7	H24	1.090967
C7	C13	1.518697
C8	C9	1.426426
C8	C11	1.469037
C8	C10	1.372430
C11	C16	1.395942
C11	C14	1.404153
C12	H25	1.090886
C12	H27	1.091231
C12	H26	1.090374
C13	H30	1.090306
C13	H29	1.087840
C13	H28	1.090387
C14	C17	1.393229
C14	C18	1.498861
C16	H31	1.083819
C16	C19	1.386341
C17	C20	1.387253
C17	H34	1.083766
C18	H36	1.091061
C18	H35	1.089729
C18	H37	1.090803
C19	H38	1.082442
C19	C20	1.386474
C20	H39	1.082697
C21	H40	1.092502
C21	C22	1.489880
C21	H41	1.089965
C22	C23	1.326789
C22	H42	1.085759
C23	H43	1.082641
C23	H44	1.083499

Solvation input


CPCM Dielectric	-0.03513564Eh
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	-1373.46365808	Eh
Nuclear Repulsion	2141.83986079	Eh
Electronic Energy	-3515.30351887	Eh
One Electron Energy	-6133.84069483	Eh
Two Electron Energy	2618.53717596	Eh
Potential Energy	-2741.95973198	Eh
Kinetic Energy	1368.49607390	Eh
Virial Ratio	2.00362996
Dispersion correction	-0.023718062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.39677	1.00371	1.40049
y	-6.00227	7.51374	1.51147
z	-4.86005	3.24992	-1.61013
μ [Debye]			6.64689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.46365808	Eh
Final Single Point Energy	-1373.48737614
CPCM Dielectric	-0.03513564	Eh
Nuclear Repulsion	2141.83986079	Eh
Dispersion correction	-0.023718062	Eh

Report data

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