fenpyrazamine_CONF31_water

Title:	fenpyrazamine_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437354
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_CONF31_water
S	2.903546	0.076212	-1.126039
O	-1.250491	-2.352275	-0.602466
O	2.067650	2.089880	0.357585
N	0.598711	-1.067981	-0.068808
N	0.744011	0.244946	0.387720
N	-0.668075	2.080180	0.919606
C	1.324799	-2.051356	0.784543
C	-1.465406	-0.069386	0.092613
C	-0.788537	-1.274775	-0.245637
C	-0.515723	0.835059	0.498074
C	-2.923008	0.105698	0.064573
C	1.648632	-3.312401	0.005283
C	0.602922	-2.331876	2.093309
C	-3.543190	1.030501	-0.788987
C	1.860411	0.961529	-0.021520
C	-3.709180	-0.695971	0.896070
C	-4.933797	1.137212	-0.758752
C	-2.757564	1.900689	-1.724981
C	-5.089002	-0.581365	0.909228
C	-5.703903	0.345875	0.078366
C	4.290990	1.254031	-1.251979
C	5.177166	1.223739	-0.053339
C	6.434641	0.800084	-0.081996
H	2.274268	-1.570017	1.019567
H	2.342792	-3.917365	0.588315
H	0.769407	-3.921366	-0.193340
H	2.129734	-3.079027	-0.944577
H	1.241967	-2.935859	2.737421
H	-0.325447	-2.884457	1.942234
H	0.373224	-1.412034	2.633059
H	-3.223516	-1.407841	1.552312
H	-1.584846	2.496828	0.902099
H	0.112989	2.655292	1.186895
H	-5.419209	1.849250	-1.415821
H	-1.829217	1.426797	-2.043714
H	-3.339527	2.134634	-2.616578
H	-2.493008	2.854712	-1.261955
H	-5.679912	-1.207703	1.564608
H	-6.781378	0.449278	0.078396
H	4.828026	0.939045	-2.147893
H	3.885882	2.247272	-1.444012
H	4.750550	1.580289	0.878005
H	7.048098	0.803309	0.809899
H	6.897174	0.438168	-0.992834

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	1.824313
S1	C15	1.758374
O2	C9	1.225453
O3	C15	1.208240
N4	N5	1.397608
N4	C7	1.490784
N4	C9	1.413679
N5	C15	1.388279
N5	C10	1.395472
N6	C10	1.323339
N6	H33	1.006110
N6	H32	1.007160
C7	H24	1.090144
C7	C13	1.520745
C7	C12	1.517349
C8	C10	1.372704
C8	C11	1.468347
C8	C9	1.423210
C11	C16	1.397185
C11	C14	1.403015
C12	H25	1.089847
C12	H27	1.090026
C12	H26	1.087808
C13	H30	1.090963
C13	H28	1.089979
C13	H29	1.090889
C14	C17	1.395023
C14	C18	1.500173
C16	H31	1.083181
C16	C19	1.384636
C17	H34	1.083680
C17	C20	1.385657
C18	H37	1.092951
C18	H35	1.089951
C18	H36	1.090118
C19	H38	1.082126
C19	C20	1.388600
C20	H39	1.082425
C21	C22	1.490961
C21	H40	1.091002
C21	H41	1.089732
C22	H42	1.084680
C22	C23	1.327233
C23	H44	1.083765
C23	H43	1.082505

Solvation input


CPCM Dielectric	-0.04579002Eh
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	-1373.45478496	Eh
Nuclear Repulsion	2132.00165495	Eh
Electronic Energy	-3505.45643991	Eh
One Electron Energy	-6113.90814390	Eh
Two Electron Energy	2608.45170399	Eh
Potential Energy	-2741.95159478	Eh
Kinetic Energy	1368.49680982	Eh
Virial Ratio	2.00362294
Dispersion correction	-0.023252605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.51349	-4.13968	1.37381
y	-2.58705	5.08508	2.49803
z	3.51813	-2.54423	0.97390
μ [Debye]			7.65752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.45478496	Eh
Final Single Point Energy	-1373.47803757
CPCM Dielectric	-0.04579002	Eh
Nuclear Repulsion	2132.00165495	Eh
Dispersion correction	-0.023252605	Eh

Report data

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