fenpyrazamine_CONF17_water

Title:	fenpyrazamine_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437359
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_CONF17_water
S	2.974079	0.113495	1.312114
O	-1.298998	-2.133049	1.136069
O	2.251823	1.942029	-0.448689
N	0.599960	-1.027170	0.415413
N	0.803364	0.213137	-0.194994
N	-0.511171	2.085493	-0.835522
C	1.256271	-2.140064	-0.328586
C	-1.416036	0.040948	0.137355
C	-0.791052	-1.136946	0.635120
C	-0.423351	0.856206	-0.353271
C	-2.862360	0.277191	0.168906
C	0.495038	-2.526139	-1.587521
C	1.533366	-3.320011	0.584704
C	-3.606547	0.505278	-0.999952
C	1.976416	0.899145	0.092315
C	-3.521751	0.217711	1.399852
C	-4.982731	0.702052	-0.885915
C	-2.972341	0.525684	-2.359338
C	-4.891226	0.399025	1.491553
C	-5.625556	0.651380	0.340717
C	4.473410	1.143510	1.192694
C	5.263587	0.836460	-0.032408
C	5.551660	1.726872	-0.973329
H	2.224429	-1.740046	-0.630359
H	0.310340	-1.662382	-2.228376
H	1.088409	-3.236053	-2.163938
H	-0.460355	-3.001838	-1.364390
H	0.631053	-3.858252	0.866621
H	2.046892	-3.003993	1.492723
H	2.184809	-4.021578	0.063489
H	-2.945786	0.038522	2.299177
H	-1.405735	2.548458	-0.837179
H	0.283057	2.573532	-1.212940
H	-5.561799	0.882420	-1.783915
H	-3.697384	0.255992	-3.126467
H	-2.591692	1.516190	-2.617491
H	-2.134764	-0.169390	-2.429495
H	-5.381602	0.346307	2.454687
H	-6.696232	0.799636	0.396484
H	4.208849	2.196914	1.272717
H	5.031413	0.875417	2.092657
H	5.620031	-0.184191	-0.124306
H	6.145305	1.456489	-1.836809
H	5.213218	2.753818	-0.914412

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	1.822961
S1	C15	1.760820
O2	C9	1.225227
O3	C15	1.206707
N4	C7	1.490910
N4	N5	1.397259
N4	C9	1.412528
N5	C15	1.388958
N5	C10	1.394066
N6	H32	1.007266
N6	C10	1.323414
N6	H33	1.005696
C7	H24	1.090143
C7	C12	1.521002
C7	C13	1.517615
C8	C9	1.423309
C8	C11	1.465831
C8	C10	1.375057
C11	C14	1.404303
C11	C16	1.397699
C12	H25	1.091277
C12	H26	1.090103
C12	H27	1.090345
C13	H30	1.090064
C13	H29	1.089988
C13	H28	1.087819
C14	C18	1.500188
C14	C17	1.394850
C16	H31	1.082880
C16	C19	1.384466
C17	H34	1.083631
C17	C20	1.385791
C18	H36	1.092080
C18	H37	1.090681
C18	H35	1.089453
C19	H38	1.082070
C19	C20	1.388289
C20	H39	1.082329
C21	C22	1.489810
C21	H41	1.092325
C21	H40	1.089062
C22	C23	1.327084
C22	H42	1.085000
C23	H44	1.082881
C23	H43	1.082183

Solvation input


CPCM Dielectric	-0.04673942Eh
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	-1373.45550910	Eh
Nuclear Repulsion	2140.13248451	Eh
Electronic Energy	-3513.58799360	Eh
One Electron Energy	-6130.32408366	Eh
Two Electron Energy	2616.73609006	Eh
Potential Energy	-2741.95423207	Eh
Kinetic Energy	1368.49872297	Eh
Virial Ratio	2.00362206
Dispersion correction	-0.023633866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.75538	-2.18547	1.56992
y	-4.91879	7.00717	2.08838
z	-10.69332	9.09598	-1.59734
μ [Debye]			7.78365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.4555091	Eh
Final Single Point Energy	-1373.47914297
CPCM Dielectric	-0.04673942	Eh
Nuclear Repulsion	2140.13248451	Eh
Dispersion correction	-0.023633866	Eh

Report data

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