fenpyrazamine_CONF46_water

Title:	fenpyrazamine_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437351
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_CONF46_water
S	3.139504	-0.319153	-0.625681
O	-1.238115	-2.283314	-0.861999
O	2.373259	1.571808	1.048442
N	0.648299	-1.313917	0.059167
N	0.870820	-0.100589	0.716523
N	-0.403410	1.793192	1.372307
C	1.172508	-2.481724	0.825583
C	-1.304102	-0.102471	0.127400
C	-0.715248	-1.326560	-0.302079
C	-0.328515	0.614465	0.775946
C	-2.718102	0.244877	-0.059724
C	1.473264	-3.648986	-0.096340
C	0.278684	-2.863411	1.995243
C	-3.116691	1.377014	-0.787423
C	2.087479	0.536248	0.498869
C	-3.691649	-0.607360	0.469191
C	-4.481056	1.628511	-0.934352
C	-2.127657	2.312024	-1.419469
C	-5.041601	-0.348231	0.304210
C	-5.438068	0.781605	-0.399028
C	4.585817	0.762856	-0.550509
C	4.501589	2.029270	-1.340249
C	3.496117	2.449378	-2.095458
H	2.126666	-2.142177	1.230427
H	0.574814	-4.127579	-0.479990
H	2.088150	-3.337711	-0.940877
H	2.032710	-4.400852	0.460570
H	0.780631	-3.618845	2.599711
H	-0.673578	-3.283434	1.669394
H	0.077469	-2.009842	2.644079
H	-3.380001	-1.479924	1.029975
H	-1.268593	2.307763	1.343478
H	0.384935	2.209292	1.838142
H	-4.795269	2.500800	-1.495304
H	-1.825762	3.109842	-0.736468
H	-1.220344	1.796817	-1.736880
H	-2.562100	2.797679	-2.293264
H	-5.778486	-1.020814	0.723240
H	-6.489401	0.999444	-0.536114
H	4.831765	0.969804	0.492502
H	5.406527	0.148520	-0.929592
H	5.395481	2.640771	-1.261529
H	3.564473	3.390454	-2.624966
H	2.575521	1.890267	-2.215540

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	1.807821
S1	C15	1.761556
O2	C9	1.225675
O3	C15	1.206684
N4	C7	1.491966
N4	N5	1.397783
N4	C9	1.410645
N5	C15	1.390393
N5	C10	1.397583
N6	H32	1.007053
N6	C10	1.323122
N6	H33	1.005798
C7	C13	1.520760
C7	H24	1.090692
C7	C12	1.517530
C8	C9	1.424639
C8	C11	1.468013
C8	C10	1.373455
C11	C16	1.397803
C11	C14	1.403621
C12	H27	1.090152
C12	H26	1.090055
C12	H25	1.087865
C13	H28	1.089960
C13	H29	1.090596
C13	H30	1.090897
C14	C17	1.395110
C14	C18	1.500638
C16	H31	1.083038
C16	C19	1.384463
C17	C20	1.385530
C17	H34	1.083644
C18	H37	1.090009
C18	H36	1.090598
C18	H35	1.092769
C19	C20	1.388618
C19	H38	1.082106
C20	H39	1.082380
C21	H41	1.093013
C21	H40	1.091416
C21	C22	1.494854
C22	H42	1.085897
C22	C23	1.325823
C23	H43	1.081977
C23	H44	1.083754

Solvation input


CPCM Dielectric	-0.04794062Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1373.45384520	Eh
Nuclear Repulsion	2154.55149147	Eh
Electronic Energy	-3528.00533667	Eh
One Electron Energy	-6159.21803803	Eh
Two Electron Energy	2631.21270136	Eh
Potential Energy	-2741.94034182	Eh
Kinetic Energy	1368.48649662	Eh
Virial Ratio	2.00362981
Dispersion correction	-0.023651769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.67724	-0.09166	1.58558
y	-0.57820	2.65630	2.07810
z	0.32345	1.27767	1.60113
μ [Debye]			7.79141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.4538452	Eh
Final Single Point Energy	-1373.47749697
CPCM Dielectric	-0.04794062	Eh
Nuclear Repulsion	2154.55149147	Eh
Dispersion correction	-0.023651769	Eh

Report data

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