fenpyrazamine_CONF13_gas

Title:	fenpyrazamine_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437416
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_CONF13_gas
S	2.919886	0.248298	-1.186417
O	-1.207493	-2.213812	-0.852288
O	2.139512	2.077909	0.554806
N	0.656195	-1.005461	-0.207258
N	0.816304	0.233836	0.415698
N	-0.570405	2.018699	1.165876
C	1.390484	-2.097921	0.476785
C	-1.402892	-0.013921	0.095354
C	-0.741955	-1.193502	-0.402099
C	-0.441645	0.813541	0.596110
C	-2.848720	0.221991	0.149950
C	1.670055	-3.235412	-0.491195
C	0.705267	-2.554984	1.757831
C	-3.645757	0.194488	-1.004166
C	1.917399	1.003136	0.059952
C	-3.440330	0.502621	1.382923
C	-5.009713	0.437709	-0.873427
C	-3.063732	-0.085455	-2.356978
C	-4.797740	0.754068	1.491513
C	-5.588321	0.715855	0.354530
C	4.293167	1.424627	-1.175645
C	5.307298	1.238294	-0.090723
C	5.362201	0.264934	0.804530
H	2.354376	-1.661706	0.746388
H	2.347833	-3.948573	-0.020988
H	0.762913	-3.761623	-0.775583
H	2.148937	-2.860797	-1.395091
H	0.517448	-1.717698	2.431697
H	1.347760	-3.260320	2.285798
H	-0.240291	-3.056226	1.554732
H	-2.824130	0.497814	2.274298
H	-1.456841	2.481952	1.063051
H	0.245607	2.582747	1.330868
H	-5.631245	0.415174	-1.760580
H	-2.114067	0.430810	-2.502180
H	-2.870717	-1.149886	-2.488768
H	-3.742321	0.234026	-3.147180
H	-5.234853	0.964584	2.458710
H	-6.652221	0.902114	0.421058
H	4.767600	1.301118	-2.153186
H	3.893384	2.439182	-1.155092
H	6.073770	2.007323	-0.077513
H	6.155109	0.232509	1.538070
H	4.631308	-0.532038	0.842293

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	1.808250
S1	C15	1.768671
O2	C9	1.208482
O3	C15	1.203890
N4	C7	1.483430
N4	N5	1.396269
N4	C9	1.424130
N5	C15	1.389528
N5	C10	1.396797
N6	H33	1.005608
N6	H32	1.005458
N6	C10	1.339260
C7	H24	1.091814
C7	C13	1.522993
C7	C12	1.519550
C8	C11	1.465965
C8	C9	1.440732
C8	C10	1.363615
C11	C14	1.402857
C11	C16	1.396058
C12	H27	1.089354
C12	H25	1.090448
C12	H26	1.086592
C13	H28	1.091063
C13	H29	1.090434
C13	H30	1.089299
C14	C17	1.391627
C14	C18	1.499074
C16	H31	1.083640
C16	C19	1.384767
C17	C20	1.385652
C17	H34	1.083444
C18	H35	1.090631
C18	H36	1.089787
C18	H37	1.089482
C19	H38	1.082060
C19	C20	1.385355
C20	H39	1.082128
C21	H40	1.093585
C21	C22	1.496742
C21	H41	1.090674
C22	H42	1.085845
C22	C23	1.323602
C23	H43	1.080664
C23	H44	1.082033

Total SCF energy

	Value	Units
Total Energy	-1373.43750060	Eh
Nuclear Repulsion	2149.26814719	Eh
Electronic Energy	-3522.70564779	Eh
One Electron Energy	-6147.77574770	Eh
Two Electron Energy	2625.07009991	Eh
Potential Energy	-2741.99469212	Eh
Kinetic Energy	1368.55719153	Eh
Virial Ratio	2.00356602
Dispersion correction	-0.023467743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.04498	-3.11653	0.92845
y	-6.78636	7.98385	1.19749
z	2.17607	-1.77567	0.40040
μ [Debye]			3.98367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.4375006	Eh
Final Single Point Energy	-1373.46096834
Nuclear Repulsion	2149.26814719	Eh
Dispersion correction	-0.023467743	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License