fenpyrazamine_CONF30_water

Title:	fenpyrazamine_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437355
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_CONF30_water
S	3.040410	0.349582	0.674445
O	-1.120655	-2.071669	1.053113
O	2.008835	2.156661	-0.939398
N	0.623427	-0.894958	0.090400
N	0.696916	0.343289	-0.554196
N	-0.786983	2.123396	-1.090922
C	1.241661	-1.992905	-0.707552
C	-1.452410	0.087172	0.066012
C	-0.725521	-1.061538	0.479974
C	-0.568883	0.928785	-0.564478
C	-2.891711	0.316600	0.255778
C	0.357460	-2.451811	-1.857026
C	1.684154	-3.133772	0.190080
C	-3.840793	-0.460404	-0.427018
C	1.853444	1.095177	-0.384624
C	-3.320708	1.333385	1.109264
C	-5.192545	-0.200930	-0.212163
C	-3.428417	-1.544062	-1.377360
C	-4.670499	1.584422	1.305697
C	-5.610145	0.807395	0.644645
C	4.389986	1.570122	0.512265
C	5.508024	1.115939	1.390614
C	6.681059	0.707104	0.924905
H	2.144210	-1.553757	-1.133107
H	0.918426	-3.141052	-2.488319
H	-0.533153	-2.976198	-1.510288
H	0.045025	-1.616648	-2.485626
H	2.286589	-2.771295	1.022914
H	2.300390	-3.820300	-0.390590
H	0.847518	-3.702728	0.590418
H	-2.582136	1.929234	1.632063
H	-1.698879	2.540124	-0.993708
H	-0.066072	2.645947	-1.558067
H	-5.931694	-0.795763	-0.735565
H	-3.097376	-2.438881	-0.847439
H	-4.259202	-1.837671	-2.017665
H	-2.604497	-1.229223	-2.018676
H	-4.983930	2.377651	1.971594
H	-6.667513	0.988322	0.788962
H	4.702489	1.627532	-0.528851
H	4.017174	2.543137	0.830390
H	5.327928	1.141867	2.460164
H	7.475394	0.401974	1.592809
H	6.892012	0.671388	-0.136891

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	1.826849
S1	C15	1.756823
O2	C9	1.226778
O3	C15	1.207754
N4	N5	1.397913
N4	C7	1.491452
N4	C9	1.413923
N5	C15	1.389837
N5	C10	1.394689
N6	H33	1.005483
N6	C10	1.323558
N6	H32	1.007307
C7	H24	1.090203
C7	C12	1.521084
C7	C13	1.517604
C8	C11	1.469774
C8	C9	1.421009
C8	C10	1.373481
C11	C16	1.395109
C11	C14	1.403817
C12	H27	1.090986
C12	H25	1.090077
C12	H26	1.090138
C13	H29	1.090067
C13	H28	1.089922
C13	H30	1.088091
C14	C17	1.393098
C14	C18	1.499173
C16	H31	1.083441
C16	C19	1.386918
C17	H34	1.083567
C17	C20	1.387526
C18	H35	1.091378
C18	H36	1.089220
C18	H37	1.090529
C19	H38	1.082067
C19	C20	1.386973
C20	H39	1.082400
C21	H41	1.089473
C21	H40	1.088520
C21	C22	1.492578
C22	C23	1.326666
C22	H42	1.084917
C23	H43	1.081743
C23	H44	1.083138

Solvation input


CPCM Dielectric	-0.04439996Eh
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	-1373.45439502	Eh
Nuclear Repulsion	2123.18292018	Eh
Electronic Energy	-3496.63731520	Eh
One Electron Energy	-6096.40421180	Eh
Two Electron Energy	2599.76689660	Eh
Potential Energy	-2741.95804458	Eh
Kinetic Energy	1368.50364956	Eh
Virial Ratio	2.00361763
Dispersion correction	-0.023312984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.95533	-2.79836	1.15697
y	-9.04742	11.09824	2.05082
z	-6.31961	4.56662	-1.75299
μ [Debye]			7.46156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.45439502	Eh
Final Single Point Energy	-1373.47770801
CPCM Dielectric	-0.04439996	Eh
Nuclear Repulsion	2123.18292018	Eh
Dispersion correction	-0.023312984	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License