fenpyrazamine_CONF7_water

Title:	fenpyrazamine_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437343
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_CONF7_water
S	3.139295	-0.224728	0.860136
O	-1.306813	-2.062441	1.190404
O	2.436228	1.528978	-0.983722
N	0.617759	-1.212012	0.229596
N	0.884685	-0.060708	-0.515789
N	-0.325929	1.838354	-1.285617
C	1.135628	-2.453188	-0.413865
C	-1.307300	0.015551	-0.004706
C	-0.757140	-1.170653	0.552033
C	-0.290479	0.678049	-0.649315
C	-2.700370	0.466185	0.111513
C	0.254793	-2.934788	-1.556558
C	1.399949	-3.529314	0.623550
C	-3.754008	-0.263571	-0.461141
C	2.120102	0.555750	-0.343907
C	-2.976935	1.654491	0.789615
C	-5.053816	0.215457	-0.310463
C	-3.508750	-1.524582	-1.233947
C	-4.274964	2.123833	0.919090
C	-5.319539	1.394129	0.371465
C	4.611442	0.846262	0.754784
C	4.421327	2.130426	1.486107
C	4.479103	3.328180	0.916519
H	2.101591	-2.169500	-0.832943
H	0.759660	-3.746911	-2.080193
H	-0.704283	-3.317795	-1.207033
H	0.068774	-2.144688	-2.285601
H	1.952857	-4.343897	0.155583
H	0.485089	-3.949014	1.036753
H	2.006361	-3.146617	1.444401
H	-2.159424	2.212555	1.230524
H	-1.174107	2.381233	-1.262411
H	0.482109	2.226552	-1.741533
H	-5.873095	-0.342600	-0.747909
H	-4.375490	-1.781753	-1.841661
H	-2.648465	-1.431395	-1.897945
H	-3.314585	-2.371777	-0.574563
H	-4.467462	3.047886	1.448229
H	-6.339526	1.743127	0.467991
H	5.393543	0.244992	1.223802
H	4.889808	0.989144	-0.289319
H	4.231864	2.046124	2.551748
H	4.350253	4.230772	1.499956
H	4.666259	3.453236	-0.143872

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	1.823550
S1	C15	1.760006
O2	C9	1.226761
O3	C15	1.206844
N4	C7	1.490888
N4	N5	1.397265
N4	C9	1.412807
N5	C15	1.391337
N5	C10	1.394490
N6	H32	1.007304
N6	C10	1.323799
N6	H33	1.005725
C7	C12	1.521038
C7	H24	1.090500
C7	C13	1.517940
C8	C9	1.421167
C8	C11	1.468748
C8	C10	1.374172
C11	C16	1.395844
C11	C14	1.403791
C12	H25	1.090242
C12	H27	1.091038
C12	H26	1.090270
C13	H30	1.089949
C13	H29	1.088050
C13	H28	1.090067
C14	C17	1.393439
C14	C18	1.499176
C16	H31	1.083587
C16	C19	1.386335
C17	C20	1.387408
C17	H34	1.083515
C18	H36	1.090719
C18	H35	1.089354
C18	H37	1.090975
C19	H38	1.082089
C19	C20	1.386902
C20	H39	1.082354
C21	H40	1.092330
C21	C22	1.489985
C21	H41	1.089979
C22	C23	1.327548
C22	H42	1.085631
C23	H43	1.082439
C23	H44	1.084018

Solvation input


CPCM Dielectric	-0.04455606Eh
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	-1373.45534859	Eh
Nuclear Repulsion	2141.63951966	Eh
Electronic Energy	-3515.09486826	Eh
One Electron Energy	-6133.55293568	Eh
Two Electron Energy	2618.45806743	Eh
Potential Energy	-2741.94785890	Eh
Kinetic Energy	1368.49251031	Eh
Virial Ratio	2.00362650
Dispersion correction	-0.023790553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41303	1.10914	1.52217
y	-6.04694	7.71752	1.67058
z	-5.04376	3.28288	-1.76088
μ [Debye]			7.28239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.45534859	Eh
Final Single Point Energy	-1373.47913915
CPCM Dielectric	-0.04455606	Eh
Nuclear Repulsion	2141.63951966	Eh
Dispersion correction	-0.023790553	Eh

Report data

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