fenpyrazamine_CONF35_water

Title:	fenpyrazamine_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437352
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_CONF35_water
S	3.205768	-0.103955	0.774451
O	-1.213799	-1.806820	1.617052
O	2.437232	1.292741	-1.327429
N	0.666434	-1.162208	0.436660
N	0.898819	-0.169862	-0.518837
N	-0.332131	1.576104	-1.560705
C	1.137460	-2.505889	-0.006161
C	-1.271379	0.010475	0.053448
C	-0.691787	-1.049049	0.807572
C	-0.282545	0.537450	-0.742105
C	-2.674540	0.424922	0.142363
C	0.186837	-3.157689	-0.998631
C	1.453253	-3.390189	1.185983
C	-3.531379	0.383307	-0.969369
C	2.140146	0.454693	-0.511397
C	-3.176189	0.835577	1.380094
C	-4.856592	0.785351	-0.804232
C	-3.067529	-0.088511	-2.315527
C	-4.498241	1.219922	1.527745
C	-5.341799	1.201828	0.425232
C	4.678941	0.864194	0.371767
C	4.652284	2.301123	0.782567
C	3.688584	2.940022	1.430154
H	2.079929	-2.315274	-0.520251
H	0.651047	-4.056221	-1.405634
H	-0.754018	-3.454960	-0.535071
H	-0.035313	-2.497585	-1.838915
H	2.122066	-2.886866	1.884054
H	1.958603	-4.289421	0.833493
H	0.562599	-3.704317	1.726280
H	-2.511847	0.865773	2.234845
H	-1.170304	2.134142	-1.591361
H	0.465044	1.877628	-2.095022
H	-5.523008	0.756192	-1.658192
H	-3.902442	-0.480049	-2.895673
H	-2.628282	0.721795	-2.901102
H	-2.314633	-0.873785	-2.237131
H	-4.866223	1.536048	2.495009
H	-6.376851	1.502581	0.523313
H	5.492789	0.349760	0.889707
H	4.898754	0.765528	-0.692563
H	5.553226	2.840699	0.506249
H	3.796900	3.986398	1.682637
H	2.766436	2.460227	1.735259

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	1.808233
S1	C15	1.760978
O2	C9	1.225549
O3	C15	1.206852
N4	N5	1.397043
N4	C7	1.491119
N4	C9	1.412496
N5	C15	1.389610
N5	C10	1.394905
N6	H32	1.007413
N6	C10	1.323392
N6	H33	1.005932
C7	C12	1.521027
C7	H24	1.090353
C7	C13	1.517537
C8	C10	1.374191
C8	C11	1.465787
C8	C9	1.423805
C11	C14	1.404227
C11	C16	1.397236
C12	H25	1.090184
C12	H27	1.091405
C12	H26	1.090168
C13	H29	1.090067
C13	H30	1.088054
C13	H28	1.089930
C14	C18	1.499970
C14	C17	1.394668
C16	H31	1.082987
C16	C19	1.384682
C17	C20	1.385807
C17	H34	1.083609
C18	H36	1.091985
C18	H37	1.090712
C18	H35	1.089473
C19	H38	1.082103
C19	C20	1.388327
C20	H39	1.082315
C21	H40	1.093276
C21	H41	1.091261
C21	C22	1.494735
C22	H42	1.085905
C22	C23	1.325247
C23	H43	1.081842
C23	H44	1.083351

Solvation input


CPCM Dielectric	-0.04732924Eh
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	-1373.45455038	Eh
Nuclear Repulsion	2151.46793958	Eh
Electronic Energy	-3524.92248996	Eh
One Electron Energy	-6152.98691494	Eh
Two Electron Energy	2628.06442497	Eh
Potential Energy	-2741.95664727	Eh
Kinetic Energy	1368.50209689	Eh
Virial Ratio	2.00361889
Dispersion correction	-0.023644859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04277	1.54661	1.58939
y	-4.96383	6.34464	1.38081
z	-5.05825	2.76425	-2.29400
μ [Debye]			7.91443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.45455038	Eh
Final Single Point Energy	-1373.47819524
CPCM Dielectric	-0.04732924	Eh
Nuclear Repulsion	2151.46793958	Eh
Dispersion correction	-0.023644859	Eh

Report data

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