pyriftalid_CONF3_octanol

Title:	pyriftalid_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429479
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_CONF3_octanol
S	0.392250	2.051645	-0.273988
O	-2.226765	-1.553459	-1.585363
O	-0.234634	-0.650046	-1.971563
O	4.768023	-0.063990	-0.349061
O	1.319134	-2.371383	1.746123
N	2.672839	0.846094	-0.257518
N	0.930357	-0.314268	0.832776
C	-3.416105	-1.294187	-0.821556
C	-3.073340	-0.055436	-0.056098
C	-1.795948	0.337471	-0.396414
C	-1.211020	1.466754	0.171491
C	-1.281603	-0.624237	-1.384358
C	-4.603624	-1.141662	-1.746371
C	-3.838013	0.674422	0.839425
C	-1.969002	2.200699	1.071212
C	-3.269085	1.809228	1.393817
C	1.431047	0.693976	0.157727
C	3.504775	-0.145805	0.033868
C	1.766940	-1.309940	1.095611
C	3.102503	-1.284920	0.719990
C	5.185947	1.085560	-1.079131
C	-0.065500	-2.431871	2.075364
H	-3.566688	-2.144655	-0.150900
H	-5.504879	-0.968286	-1.158333
H	-4.471134	-0.300153	-2.426812
H	-4.759534	-2.048044	-2.331316
H	-4.843717	0.372482	1.101773
H	-1.547789	3.081615	1.537901
H	-3.834356	2.403959	2.099293
H	3.780286	-2.097919	0.937967
H	5.075379	1.998884	-0.493809
H	4.637262	1.192301	-2.015260
H	6.239006	0.927447	-1.298341
H	-0.365790	-1.614081	2.731009
H	-0.202381	-3.376296	2.596411
H	-0.692771	-2.423328	1.182465

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	1.763163
S1	C11	1.763809
O2	C12	1.340592
O2	C8	1.437064
O3	C12	1.200675
O4	C18	1.322544
O4	C21	1.424475
O5	C19	1.323011
O5	C22	1.424524
N6	C18	1.326984
N6	C17	1.318187
N7	C19	1.326769
N7	C17	1.312607
C8	C9	1.495967
C8	H23	1.093504
C8	C13	1.512861
C9	C10	1.379102
C9	C14	1.385417
C10	C11	1.392816
C10	C12	1.471552
C11	C15	1.386618
C13	H25	1.090271
C13	H26	1.089953
C13	H24	1.090004
C14	H27	1.082328
C14	C16	1.385213
C15	C16	1.395543
C15	H28	1.082235
C16	H29	1.082096
C18	C20	1.389305
C19	C20	1.387604
C20	H30	1.080681
C21	H33	1.087192
C21	H31	1.090407
C21	H32	1.090315
C22	H34	1.090332
C22	H35	1.087274
C22	H36	1.091243

Solvation input


CPCM Dielectric	-0.03265029Eh
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	-1388.75985193	Eh
Nuclear Repulsion	1989.68891874	Eh
Electronic Energy	-3378.44877067	Eh
One Electron Energy	-5856.41457675	Eh
Two Electron Energy	2477.96580608	Eh
Potential Energy	-2772.83400350	Eh
Kinetic Energy	1384.07415157	Eh
Virial Ratio	2.00338544
Dispersion correction	-0.018067130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.22536	6.56088	-2.66448
y	-4.55285	4.61461	0.06176
z	2.48077	-0.72852	1.75224
μ [Debye]			8.10736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.75985193	Eh
Final Single Point Energy	-1388.77791906
CPCM Dielectric	-0.03265029	Eh
Nuclear Repulsion	1989.68891874	Eh
Dispersion correction	-0.018067130	Eh

Report data

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