fenpyrazamine_CONF6_gas

Title:	fenpyrazamine_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437397
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_CONF6_gas
S	3.106018	-0.098582	0.611664
O	-1.271914	-2.131555	1.163398
O	2.242362	1.514650	-1.286950
N	0.607604	-1.236934	0.152539
N	0.800831	-0.134424	-0.682804
N	-0.508229	1.640291	-1.588307
C	1.166359	-2.496741	-0.399986
C	-1.383669	-0.107505	-0.126164
C	-0.773434	-1.249362	0.504908
C	-0.415975	0.531702	-0.842621
C	-2.801396	0.264280	-0.093773
C	0.299445	-3.091381	-1.502413
C	1.463659	-3.476246	0.722789
C	-3.465362	0.542263	1.109891
C	1.998724	0.557425	-0.592365
C	-3.496767	0.371434	-1.299231
C	-4.807022	0.908051	1.057542
C	-2.762901	0.455225	2.431113
C	-4.829035	0.747326	-1.332712
C	-5.489125	1.013425	-0.144242
C	4.569205	0.925016	0.234621
C	4.519804	2.272908	0.867718
C	5.368934	2.678541	1.801595
H	2.124205	-2.211868	-0.838592
H	-0.650415	-3.460298	-1.117476
H	0.095884	-2.362326	-2.288293
H	0.818645	-3.931697	-1.964419
H	2.077777	-3.006547	1.490315
H	2.017227	-4.325782	0.321326
H	0.556199	-3.849184	1.190266
H	-2.984490	0.131883	-2.223516
H	0.327034	2.088313	-1.924366
H	-1.340855	2.193884	-1.483184
H	-5.326884	1.122064	1.983721
H	-2.633200	-0.582321	2.738857
H	-1.768553	0.901385	2.388593
H	-3.327441	0.968497	3.208685
H	-5.349097	0.818213	-2.278919
H	-6.532417	1.300670	-0.150207
H	5.414200	0.344972	0.608482
H	4.663919	0.992140	-0.849424
H	3.742553	2.939785	0.514202
H	5.306514	3.670001	2.228021
H	6.159508	2.039819	2.176337

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	1.825056
S1	C15	1.762422
O2	C9	1.208452
O3	C15	1.207513
N4	N5	1.396661
N4	C7	1.484791
N4	C9	1.425337
N5	C15	1.386283
N5	C10	1.396382
N6	H33	1.005377
N6	C10	1.339227
N6	H32	1.005646
C7	C12	1.523313
C7	H24	1.091328
C7	C13	1.519355
C8	C9	1.440304
C8	C11	1.466023
C8	C10	1.363205
C11	C14	1.402474
C11	C16	1.395762
C12	H27	1.090481
C12	H25	1.089271
C12	H26	1.091130
C13	H29	1.090560
C13	H28	1.089428
C13	H30	1.086785
C14	C17	1.391615
C14	C18	1.498884
C16	H31	1.083566
C16	C19	1.384685
C17	C20	1.385876
C17	H34	1.083451
C18	H35	1.089968
C18	H37	1.089391
C18	H36	1.090685
C19	C20	1.385276
C19	H38	1.082034
C20	H39	1.082129
C21	H40	1.090981
C21	H41	1.090243
C21	C22	1.489988
C22	H42	1.083429
C22	C23	1.325778
C23	H44	1.083238
C23	H43	1.081077

Total SCF energy

	Value	Units
Total Energy	-1373.43948019	Eh
Nuclear Repulsion	2131.06698373	Eh
Electronic Energy	-3504.50646393	Eh
One Electron Energy	-6111.32541082	Eh
Two Electron Energy	2606.81894689	Eh
Potential Energy	-2741.99397388	Eh
Kinetic Energy	1368.55449369	Eh
Virial Ratio	2.00356945
Dispersion correction	-0.022776387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.05359	-2.11462	0.93897
y	-3.76308	4.70134	0.93826
z	2.24862	-2.96845	-0.71983
μ [Debye]			3.83816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.43948019	Eh
Final Single Point Energy	-1373.46225658
Nuclear Repulsion	2131.06698373	Eh
Dispersion correction	-0.022776387	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License