fenpyrazamine_CONF6_water

Title:	fenpyrazamine_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437344
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_CONF6_water
S	3.110783	-0.084055	0.628216
O	-1.313134	-2.114345	1.132798
O	2.271374	1.493182	-1.310520
N	0.583231	-1.209329	0.168088
N	0.794537	-0.098918	-0.655150
N	-0.494864	1.696865	-1.533525
C	1.156662	-2.467421	-0.393859
C	-1.395252	-0.083095	-0.135536
C	-0.794188	-1.214665	0.479926
C	-0.410651	0.576026	-0.834434
C	-2.818696	0.269754	-0.101174
C	0.296448	-3.067167	-1.495076
C	1.486142	-3.451666	0.713203
C	-3.484903	0.536970	1.105346
C	2.013692	0.561657	-0.585342
C	-3.522443	0.356519	-1.305280
C	-4.840213	0.860447	1.059438
C	-2.782552	0.491498	2.429247
C	-4.866111	0.692286	-1.332699
C	-5.530908	0.939119	-0.140210
C	4.599091	0.902302	0.251404
C	4.571773	2.252243	0.882063
C	5.433304	2.637984	1.815272
H	2.104156	-2.167329	-0.841246
H	-0.639363	-3.479027	-1.117572
H	0.064599	-2.333631	-2.268947
H	0.843523	-3.880376	-1.972639
H	2.094020	-2.984538	1.488120
H	2.063681	-4.275553	0.292966
H	0.599925	-3.876642	1.179932
H	-3.007252	0.143109	-2.234272
H	0.297358	2.092736	-2.010295
H	-1.363543	2.207131	-1.532412
H	-5.360408	1.067618	1.987239
H	-2.741321	-0.523215	2.828234
H	-1.755822	0.851652	2.359510
H	-3.304008	1.103678	3.164121
H	-5.390240	0.752948	-2.277473
H	-6.582067	1.196780	-0.142416
H	5.427895	0.305446	0.634953
H	4.706166	0.953119	-0.832453
H	3.806529	2.938932	0.537223
H	5.390808	3.630802	2.243640
H	6.211118	1.978719	2.182586

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	1.824815
S1	C15	1.758771
O2	C9	1.226773
O3	C15	1.208314
N4	N5	1.398350
N4	C7	1.492449
N4	C9	1.412287
N5	C15	1.388370
N5	C10	1.392900
N6	C10	1.323669
N6	H33	1.007460
N6	H32	1.005803
C7	C12	1.520639
C7	H24	1.089934
C7	C13	1.517525
C8	C10	1.375623
C8	C11	1.466927
C8	C9	1.421451
C11	C14	1.403897
C11	C16	1.397376
C12	H27	1.090260
C12	H26	1.091194
C12	H25	1.089899
C13	H29	1.090385
C13	H28	1.090055
C13	H30	1.088035
C14	C18	1.499359
C14	C17	1.394134
C16	H31	1.083509
C16	C19	1.385256
C17	C20	1.386508
C17	H34	1.083668
C18	H35	1.091116
C18	H37	1.089367
C18	H36	1.090298
C19	C20	1.387412
C19	H38	1.082122
C20	H39	1.082280
C21	H40	1.090992
C21	H41	1.090318
C21	C22	1.490241
C22	H42	1.084461
C22	C23	1.327370
C23	H44	1.083764
C23	H43	1.082124

Solvation input


CPCM Dielectric	-0.04326031Eh
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	-1373.45561359	Eh
Nuclear Repulsion	2127.84493445	Eh
Electronic Energy	-3501.30054804	Eh
One Electron Energy	-6105.75608916	Eh
Two Electron Energy	2604.45554112	Eh
Potential Energy	-2741.94429147	Eh
Kinetic Energy	1368.48867788	Eh
Virial Ratio	2.00362950
Dispersion correction	-0.022780851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.17229	-1.55557	1.61672
y	-3.91761	5.69661	1.77899
z	2.12095	-3.76526	-1.64431
μ [Debye]			7.40286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.45561359	Eh
Final Single Point Energy	-1373.47839444
CPCM Dielectric	-0.04326031	Eh
Nuclear Repulsion	2127.84493445	Eh
Dispersion correction	-0.022780851	Eh

Report data

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