pyriftalid_CONF19_octanol

Title:	pyriftalid_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429485
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_CONF19_octanol
S	0.503923	1.306058	-0.986974
O	-3.278097	-1.127704	-2.050067
O	-1.265097	-0.636866	-2.849603
O	1.725999	-1.710761	2.752463
O	5.074812	0.008765	0.029131
N	1.188581	-0.322611	1.018818
N	2.890033	0.557531	-0.362300
C	-4.104582	-0.842289	-0.909007
C	-3.238182	0.039053	-0.065999
C	-2.030990	0.227839	-0.712974
C	-1.029882	1.015831	-0.156753
C	-2.083211	-0.525147	-1.978968
C	-5.401120	-0.201603	-1.351190
C	-3.495072	0.623839	1.160161
C	-1.288936	1.620745	1.065626
C	-2.502212	1.417716	1.717253
C	1.636294	0.403248	0.020536
C	2.108242	-0.967466	1.727400
C	3.796780	-0.097465	0.350630
C	3.463180	-0.896115	1.437965
C	0.338800	-1.767514	3.074492
C	5.437316	0.829260	-1.077503
H	-4.306225	-1.792182	-0.405906
H	-5.953604	-0.862216	-2.019302
H	-6.028516	-0.011839	-0.480209
H	-5.223650	0.746874	-1.858770
H	-4.436814	0.475920	1.672826
H	-0.539922	2.255165	1.520740
H	-2.671261	1.897334	2.672442
H	4.207706	-1.421896	2.018545
H	0.264680	-2.428308	3.934708
H	-0.252452	-2.177209	2.255127
H	-0.054470	-0.786239	3.342639
H	5.145500	1.868558	-0.924070
H	5.000302	0.468528	-2.009079
H	6.520746	0.768792	-1.144369

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	1.764201
S1	C11	1.768066
O2	C12	1.340105
O2	C8	1.437552
O3	C12	1.199915
O4	C21	1.425217
O4	C18	1.322630
O5	C19	1.322124
O5	C22	1.424521
N6	C18	1.328045
N6	C17	1.312968
N7	C19	1.326454
N7	C17	1.319935
C8	C13	1.512288
C8	C9	1.496020
C8	H23	1.093649
C9	C10	1.382581
C9	C14	1.382547
C10	C11	1.390155
C10	C12	1.473925
C11	C15	1.388251
C13	H25	1.090066
C13	H24	1.089964
C13	H26	1.090294
C14	H27	1.082397
C14	C16	1.387935
C15	H28	1.081961
C15	C16	1.392077
C16	H29	1.082126
C18	C20	1.387343
C19	C20	1.389758
C20	H30	1.080665
C21	H32	1.090316
C21	H31	1.087251
C21	H33	1.090626
C22	H34	1.090339
C22	H36	1.087174
C22	H35	1.090386

Solvation input


CPCM Dielectric	-0.03356914Eh
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	-1388.75836660	Eh
Nuclear Repulsion	1934.04474598	Eh
Electronic Energy	-3322.80311258	Eh
One Electron Energy	-5744.59976112	Eh
Two Electron Energy	2421.79664854	Eh
Potential Energy	-2772.82298287	Eh
Kinetic Energy	1384.06461627	Eh
Virial Ratio	2.00339128
Dispersion correction	-0.016505151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.77991	5.90137	-1.87854
y	-0.99427	1.39373	0.39946
z	7.88140	-4.98803	2.89338
μ [Debye]			8.82707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.7583666	Eh
Final Single Point Energy	-1388.77487175
CPCM Dielectric	-0.03356914	Eh
Nuclear Repulsion	1934.04474598	Eh
Dispersion correction	-0.016505151	Eh

Report data

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