pyriftalid_CONF30_gas

Title:	pyriftalid_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429488
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14N2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
pyriftalid_CONF30_gas
S	-0.491903	0.138344	2.122742
O	-2.174145	-0.833694	-2.098987
O	-1.018094	-1.771344	-0.434405
O	2.727945	0.447177	-1.623944
O	3.818299	-2.098759	2.111522
N	1.260215	0.279835	0.116670
N	1.810506	-1.013853	2.012458
C	-2.788999	0.411452	-2.413367
C	-2.504623	1.269743	-1.216688
C	-1.774068	0.527965	-0.314115
C	-1.356713	1.066914	0.897961
C	-1.576106	-0.820995	-0.884805
C	-2.234657	0.956625	-3.714585
C	-2.867726	2.578575	-0.947199
C	-1.718751	2.377719	1.174504
C	-2.468493	3.120795	0.264235
C	1.020215	-0.235880	1.300560
C	2.426833	-0.036932	-0.427354
C	2.974693	-1.316966	1.457300
C	3.355123	-0.849775	0.205068
C	1.751102	1.228455	-2.287452
C	3.418626	-2.602089	3.376179
H	-3.865658	0.236454	-2.515488
H	-2.397299	0.254479	-4.531510
H	-2.730790	1.892246	-3.972404
H	-1.165599	1.152301	-3.633184
H	-3.446496	3.163985	-1.650511
H	-1.403675	2.828117	2.106204
H	-2.732887	4.141231	0.508886
H	4.302219	-1.107031	-0.243986
H	1.461460	2.105584	-1.708017
H	0.852893	0.647112	-2.502859
H	2.209580	1.542408	-3.222029
H	2.517060	-3.210536	3.302322
H	3.235701	-1.800451	4.092289
H	4.245933	-3.216649	3.721744

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	C17	1.761399
S1	C11	1.763584
O2	C12	1.353532
O2	C8	1.423822
O3	C12	1.190546
O4	C18	1.325465
O4	C21	1.415931
O5	C19	1.323207
O5	C22	1.418604
N6	C18	1.325632
N6	C17	1.313453
N7	C19	1.324919
N7	C17	1.317801
C8	H23	1.095558
C8	C13	1.515809
C8	C9	1.499858
C9	C14	1.384742
C9	C10	1.377891
C10	C11	1.390604
C10	C12	1.478029
C11	C15	1.387717
C13	H26	1.089862
C13	H24	1.089416
C13	H25	1.089957
C14	C16	1.385988
C14	H27	1.082741
C15	C16	1.393867
C15	H28	1.081756
C16	H29	1.082150
C18	C20	1.386504
C19	C20	1.389633
C20	H30	1.079269
C21	H33	1.087291
C21	H31	1.090409
C21	H32	1.091393
C22	H34	1.090176
C22	H36	1.086985
C22	H35	1.090366

Total SCF energy

	Value	Units
Total Energy	-1388.73765182	Eh
Nuclear Repulsion	1994.84701441	Eh
Electronic Energy	-3383.58466623	Eh
One Electron Energy	-5865.55015838	Eh
Two Electron Energy	2481.96549215	Eh
Potential Energy	-2772.86018800	Eh
Kinetic Energy	1384.12253618	Eh
Virial Ratio	2.00333433
Dispersion correction	-0.018420670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13802	-0.53048	-0.66850
y	6.90968	-5.12888	1.78080
z	-10.20898	9.50413	-0.70484
μ [Debye]			5.15612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.73765182	Eh
Final Single Point Energy	-1388.75607249
Nuclear Repulsion	1994.84701441	Eh
Dispersion correction	-0.018420670	Eh

Report data

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