fenpyrazamine_CONF28_octanol

Title:	fenpyrazamine_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437385
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_CONF28_octanol
S	2.875207	-0.108626	-1.245451
O	-1.291924	-2.394542	-0.487223
O	2.200568	1.960947	0.248669
N	0.599100	-1.142475	-0.036693
N	0.790655	0.184174	0.355806
N	-0.550518	2.104531	0.756598
C	1.322241	-2.109194	0.834737
C	-1.429590	-0.070462	0.084794
C	-0.793846	-1.318704	-0.194492
C	-0.448503	0.820414	0.437638
C	-2.881063	0.151259	0.058398
C	1.579672	-3.412557	0.100789
C	0.640137	-2.306765	2.179740
C	-3.478918	1.056246	-0.831879
C	1.925112	0.842968	-0.105700
C	-3.685904	-0.586728	0.929557
C	-4.864462	1.212839	-0.793312
C	-2.674368	1.845692	-1.821931
C	-5.060809	-0.425312	0.948874
C	-5.652213	0.486006	0.084520
C	4.345052	0.961175	-1.378681
C	5.212129	0.876946	-0.170126
C	5.533140	1.917240	0.588418
H	2.294396	-1.648927	1.015595
H	2.292289	-4.006550	0.674189
H	0.679867	-4.010697	-0.025501
H	2.015172	-3.231392	-0.882034
H	1.271240	-2.925230	2.819212
H	-0.323607	-2.808697	2.086743
H	0.487945	-1.358596	2.698339
H	-3.219571	-1.287341	1.611431
H	-1.466989	2.517038	0.823493
H	0.226085	2.625588	1.126736
H	-5.333711	1.910899	-1.476971
H	-1.802091	1.293727	-2.171576
H	-3.277110	2.103181	-2.692592
H	-2.313566	2.786026	-1.398607
H	-5.666072	-1.004160	1.634677
H	-6.725860	0.625703	0.088640
H	4.862681	0.562925	-2.255155
H	4.044358	1.981831	-1.613120
H	5.598803	-0.108337	0.070306
H	6.184949	1.804912	1.445383
H	5.167658	2.915575	0.380454

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	1.822819
S1	C15	1.762738
O2	C9	1.221147
O3	C15	1.204712
N4	C7	1.488915
N4	N5	1.396691
N4	C9	1.412889
N5	C15	1.390680
N5	C10	1.395353
N6	C10	1.327064
N6	H33	1.005791
N6	H32	1.007252
C7	H24	1.090707
C7	C13	1.520965
C7	C12	1.517796
C8	C10	1.371383
C8	C9	1.428383
C8	C11	1.468547
C11	C16	1.396894
C11	C14	1.403220
C12	H25	1.090614
C12	H27	1.090148
C12	H26	1.087828
C13	H30	1.091390
C13	H28	1.090740
C13	H29	1.090590
C14	C17	1.394898
C14	C18	1.500243
C16	H31	1.083179
C16	C19	1.384483
C17	H34	1.083915
C17	C20	1.385434
C18	H37	1.092524
C18	H35	1.089855
C18	H36	1.089793
C19	H38	1.082467
C19	C20	1.388296
C20	H39	1.082705
C21	C22	1.489806
C21	H40	1.093046
C21	H41	1.089549
C22	H42	1.085406
C22	C23	1.326894
C23	H43	1.082526
C23	H44	1.083282

Solvation input


CPCM Dielectric	-0.03753028Eh
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	-1373.46322325	Eh
Nuclear Repulsion	2140.06950997	Eh
Electronic Energy	-3513.53273323	Eh
One Electron Energy	-6130.16484311	Eh
Two Electron Energy	2616.63210988	Eh
Potential Energy	-2741.95731273	Eh
Kinetic Energy	1368.49408948	Eh
Virial Ratio	2.00363110
Dispersion correction	-0.023553445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.71512	-3.33840	1.37672
y	-1.39889	3.58178	2.18290
z	4.54223	-3.66198	0.88025
μ [Debye]			6.93088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.46322325	Eh
Final Single Point Energy	-1373.4867767
CPCM Dielectric	-0.03753028	Eh
Nuclear Repulsion	2140.06950997	Eh
Dispersion correction	-0.023553445	Eh

Report data

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