fenpyrazamine_CONF27_gas

Title:	fenpyrazamine_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437409
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_CONF27_gas
S	2.871848	0.239300	1.199704
O	-1.288370	-2.193458	1.117045
O	2.132589	1.851803	-0.761002
N	0.606381	-1.099471	0.354787
N	0.787798	0.053634	-0.412799
N	-0.571848	1.732653	-1.411400
C	1.333168	-2.273234	-0.187749
C	-1.433959	-0.113954	-0.070394
C	-0.796465	-1.243261	0.557716
C	-0.462196	0.623768	-0.673082
C	-2.879548	0.129570	-0.107150
C	0.652072	-2.870387	-1.412357
C	1.583337	-3.292809	0.910273
C	-3.444341	1.266059	0.488714
C	1.894087	0.847353	-0.140325
C	-3.709384	-0.802390	-0.728763
C	-4.822364	1.449917	0.403144
C	-2.604468	2.256990	1.244141
C	-5.077631	-0.609976	-0.795564
C	-5.635972	0.527836	-0.233313
C	4.299906	1.359708	1.027647
C	5.209684	0.929527	-0.071121
C	5.432834	1.633817	-1.171788
H	2.305985	-1.885227	-0.495059
H	0.469526	-2.114458	-2.177783
H	1.293795	-3.633312	-1.854041
H	-0.295963	-3.342908	-1.157272
H	2.072341	-2.826035	1.764614
H	2.241336	-4.075293	0.530778
H	0.662567	-3.756670	1.253815
H	-3.265855	-1.688243	-1.163970
H	0.242926	2.240756	-1.706163
H	-1.478254	2.152942	-1.506884
H	-5.266433	2.325041	0.862553
H	-1.828923	1.759389	1.826055
H	-2.099477	2.971270	0.588999
H	-3.216663	2.840076	1.931025
H	-5.705433	-1.345521	-1.280693
H	-6.704808	0.691259	-0.277991
H	3.948302	2.382166	0.899186
H	4.796638	1.297252	1.998080
H	5.700223	-0.028485	0.065665
H	6.106796	1.277986	-1.938807
H	4.949306	2.585425	-1.348702

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	1.823257
S1	C15	1.766755
O2	C9	1.207350
O3	C15	1.204592
N4	N5	1.397051
N4	C7	1.483336
N4	C9	1.424722
N5	C15	1.388563
N5	C10	1.398315
N6	H33	1.003659
N6	H32	1.004445
N6	C10	1.336699
C7	H24	1.091495
C7	C12	1.523203
C7	C13	1.519135
C8	C10	1.360805
C8	C9	1.440922
C8	C11	1.466418
C11	C16	1.394123
C11	C14	1.402017
C12	H25	1.091159
C12	H26	1.090389
C12	H27	1.089548
C13	H28	1.089450
C13	H30	1.086741
C13	H29	1.090532
C14	C17	1.392865
C14	C18	1.502665
C16	H31	1.082062
C16	C19	1.383324
C17	H34	1.083557
C17	C20	1.384655
C18	H36	1.092897
C18	H35	1.089817
C18	H37	1.089303
C19	H38	1.081902
C19	C20	1.386538
C20	H39	1.082180
C21	C22	1.489981
C21	H41	1.091963
C21	H40	1.088829
C22	C23	1.325627
C22	H42	1.084954
C23	H44	1.081968
C23	H43	1.081276

Total SCF energy

	Value	Units
Total Energy	-1373.43618145	Eh
Nuclear Repulsion	2143.81576977	Eh
Electronic Energy	-3517.25195122	Eh
One Electron Energy	-6136.91976132	Eh
Two Electron Energy	2619.66781010	Eh
Potential Energy	-2742.00124255	Eh
Kinetic Energy	1368.56506110	Eh
Virial Ratio	2.00355929
Dispersion correction	-0.023555493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.77050	-3.91202	0.85848
y	-2.49010	3.62359	1.13349
z	-3.55276	2.76656	-0.78620
μ [Debye]			4.12985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.43618145	Eh
Final Single Point Energy	-1373.45973694
Nuclear Repulsion	2143.81576977	Eh
Dispersion correction	-0.023555493	Eh

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