fenpyrazamine_CONF58_octanol

Title:	fenpyrazamine_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437373
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_CONF58_octanol
S	2.935658	0.253361	-0.624797
O	-1.184399	-2.190545	-0.967033
O	2.039342	1.836344	1.281081
N	0.597110	-1.094513	0.018783
N	0.695086	0.075492	0.774481
N	-0.753683	1.806942	1.516358
C	1.262045	-2.256434	0.667341
C	-1.467578	-0.098804	0.169891
C	-0.760628	-1.228066	-0.346753
C	-0.568364	0.662672	0.870597
C	-2.909460	0.129052	0.010832
C	1.637701	-3.309210	-0.360140
C	0.453799	-2.816407	1.827927
C	-3.411718	1.249104	-0.669921
C	1.842542	0.847316	0.620076
C	-3.800455	-0.814323	0.528154
C	-4.794050	1.396513	-0.782674
C	-2.509356	2.278022	-1.285429
C	-5.169815	-0.656419	0.399734
C	-5.669333	0.460228	-0.256325
C	4.315734	1.426465	-0.385669
C	5.446886	0.969415	-1.245889
C	5.876568	1.640892	-2.306359
H	2.194592	-1.856683	1.068467
H	2.300316	-4.038931	0.106392
H	0.775117	-3.847242	-0.747073
H	2.173222	-2.867004	-1.200567
H	-0.477860	-3.277913	1.499103
H	0.217568	-2.045275	2.563158
H	1.036307	-3.583040	2.340422
H	-3.408538	-1.678520	1.050543
H	-1.685533	2.183966	1.579783
H	-0.044731	2.208012	2.106166
H	-5.189007	2.258832	-1.307271
H	-2.232772	3.058872	-0.573065
H	-1.584098	1.839171	-1.658841
H	-3.003535	2.775750	-2.119524
H	-5.842460	-1.398428	0.810458
H	-6.737665	0.598924	-0.364115
H	3.991898	2.430949	-0.654863
H	4.599982	1.413969	0.667490
H	5.928968	0.040008	-0.960010
H	6.712685	1.286289	-2.894840
H	5.416593	2.570961	-2.619468

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	1.827010
S1	C15	1.759941
O2	C9	1.220940
O3	C15	1.205750
N4	N5	1.396277
N4	C7	1.487557
N4	C9	1.412411
N5	C15	1.391477
N5	C10	1.396540
N6	C10	1.326915
N6	H33	1.005656
N6	H32	1.007231
C7	H24	1.091030
C7	C13	1.521115
C7	C12	1.518279
C8	C10	1.370920
C8	C11	1.468415
C8	C9	1.428962
C11	C16	1.396943
C11	C14	1.403640
C12	H25	1.090506
C12	H27	1.090251
C12	H26	1.087771
C13	H29	1.091336
C13	H30	1.090730
C13	H28	1.090459
C14	C17	1.394735
C14	C18	1.500593
C16	H31	1.083202
C16	C19	1.384403
C17	H34	1.083876
C17	C20	1.385566
C18	H37	1.089798
C18	H36	1.090013
C18	H35	1.092560
C19	H38	1.082461
C19	C20	1.388104
C20	H39	1.082677
C21	H41	1.090916
C21	C22	1.492775
C21	H40	1.089185
C22	C23	1.326689
C22	H42	1.085324
C23	H43	1.082194
C23	H44	1.083809

Solvation input


CPCM Dielectric	-0.03714234Eh
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	-1373.46241038	Eh
Nuclear Repulsion	2122.99117500	Eh
Electronic Energy	-3496.45358538	Eh
One Electron Energy	-6095.85417440	Eh
Two Electron Energy	2599.40058902	Eh
Potential Energy	-2741.95404905	Eh
Kinetic Energy	1368.49163867	Eh
Virial Ratio	2.00363230
Dispersion correction	-0.022802376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.89054	-3.70123	1.18931
y	-2.41782	4.32583	1.90801
z	-0.32647	1.92052	1.59405
μ [Debye]			7.00539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.46241038	Eh
Final Single Point Energy	-1373.48521276
CPCM Dielectric	-0.03714234	Eh
Nuclear Repulsion	2122.991175	Eh
Dispersion correction	-0.022802376	Eh

Report data

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