pyriftalid_CONF17_octanol

Title:	pyriftalid_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429486
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_CONF17_octanol
S	0.474259	1.398374	-0.827089
O	-3.243432	-0.903811	-2.313735
O	-1.235077	-0.243753	-2.997946
O	5.083069	0.231138	0.187909
O	1.766389	-1.954122	2.590973
N	2.880981	0.710925	-0.210471
N	1.194934	-0.408760	1.007155
C	-4.083247	-0.831671	-1.150647
C	-3.249948	-0.070039	-0.168352
C	-2.041242	0.247109	-0.761065
C	-1.064414	0.957330	-0.073223
C	-2.063653	-0.293411	-2.131941
C	-5.400747	-0.173074	-1.496964
C	-3.533653	0.308190	1.130600
C	-1.351598	1.358940	1.224663
C	-2.566996	1.029932	1.817908
C	1.627863	0.449724	0.112113
C	3.803950	0.026646	0.452632
C	2.131267	-1.079752	1.668184
C	3.486529	-0.905245	1.433182
C	5.435988	1.190274	-0.803076
C	0.380920	-2.108621	2.876394
H	-4.254954	-1.855593	-0.806688
H	-6.034770	-0.140878	-0.610896
H	-5.255059	0.847736	-1.851285
H	-5.930211	-0.740584	-2.262171
H	-4.475833	0.056768	1.600435
H	-0.622849	1.929687	1.784628
H	-2.758660	1.350892	2.833499
H	4.243409	-1.453189	1.976256
H	6.522865	1.194547	-0.832658
H	5.081794	2.188950	-0.545905
H	5.053053	0.916387	-1.786605
H	0.325714	-2.849555	3.670358
H	-0.175542	-2.469981	2.010985
H	-0.067887	-1.177765	3.225514

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	1.764324
S1	C11	1.769279
O2	C12	1.340715
O2	C8	1.436408
O3	C12	1.199570
O4	C18	1.322135
O4	C21	1.423568
O5	C22	1.422976
O5	C19	1.322573
N6	C18	1.326580
N6	C17	1.320072
N7	C19	1.328122
N7	C17	1.313591
C8	C13	1.513107
C8	C9	1.496454
C8	H23	1.093713
C9	C10	1.383062
C9	C14	1.382325
C10	C11	1.389868
C10	C12	1.473759
C11	C15	1.388623
C13	H24	1.090018
C13	H26	1.089927
C13	H25	1.090331
C14	H27	1.082433
C14	C16	1.388427
C15	C16	1.391897
C15	H28	1.081845
C16	H29	1.082209
C18	C20	1.389480
C19	C20	1.386511
C20	H30	1.080759
C21	H32	1.090387
C21	H31	1.087288
C21	H33	1.090405
C22	H35	1.090488
C22	H34	1.087387
C22	H36	1.090782

Solvation input


CPCM Dielectric	-0.03351401Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1388.75813302	Eh
Nuclear Repulsion	1931.16303147	Eh
Electronic Energy	-3319.92116448	Eh
One Electron Energy	-5738.78808124	Eh
Two Electron Energy	2418.86691676	Eh
Potential Energy	-2772.82094555	Eh
Kinetic Energy	1384.06281253	Eh
Virial Ratio	2.00339242
Dispersion correction	-0.016458848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.78286	5.90181	-1.88105
y	-2.23854	2.14858	-0.08995
z	7.78549	-4.85941	2.92608
μ [Debye]			8.84472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.75813302	Eh
Final Single Point Energy	-1388.77459187
CPCM Dielectric	-0.03351401	Eh
Nuclear Repulsion	1931.16303147	Eh
Dispersion correction	-0.016458848	Eh

Report data

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