pyriftalid_CONF2_gas

Title:	pyriftalid_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429492
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_CONF2_gas
S	0.393732	2.026005	-0.341977
O	-2.244410	-1.600741	-1.580973
O	-0.242881	-0.699812	-1.986186
O	4.771379	-0.073683	-0.365036
O	1.320284	-2.359451	1.757269
N	2.672630	0.823912	-0.299850
N	0.926487	-0.329569	0.790341
C	-3.417697	-1.318934	-0.825202
C	-3.073847	-0.067996	-0.073278
C	-1.795210	0.310728	-0.420875
C	-1.204668	1.447923	0.120718
C	-1.281814	-0.666344	-1.404800
C	-4.612344	-1.172676	-1.748012
C	-3.833885	0.680741	0.808909
C	-1.961595	2.202227	1.006765
C	-3.260350	1.824778	1.340729
C	1.428389	0.670821	0.102994
C	3.505541	-0.158339	0.012272
C	1.768127	-1.310443	1.082905
C	3.106322	-1.286104	0.718458
C	5.165498	1.055317	-1.128233
C	-0.058592	-2.400377	2.082287
H	-3.581972	-2.155948	-0.137499
H	-4.472919	-0.341116	-2.438139
H	-4.769131	-2.082294	-2.326404
H	-5.515350	-0.985008	-1.166979
H	-4.841525	0.391337	1.078770
H	-1.528551	3.088249	1.451434
H	-3.823284	2.434661	2.034861
H	3.786058	-2.089547	0.957769
H	4.605382	1.128802	-2.060737
H	6.219986	0.907487	-1.346984
H	5.035153	1.985164	-0.573871
H	-0.199207	-3.316682	2.650102
H	-0.683704	-2.430680	1.187995
H	-0.363001	-1.544999	2.686033

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	1.762112
S1	C11	1.761575
O2	C12	1.353043
O2	C8	1.423800
O3	C12	1.191013
O4	C18	1.323584
O4	C21	1.418605
O5	C19	1.325046
O5	C22	1.417255
N6	C18	1.325133
N6	C17	1.316760
N7	C19	1.325166
N7	C17	1.313443
C8	C9	1.499489
C8	H23	1.095680
C8	C13	1.516625
C9	C10	1.378103
C9	C14	1.384384
C10	C11	1.391142
C10	C12	1.478632
C11	C15	1.388161
C13	H24	1.089590
C13	H25	1.089277
C13	H26	1.090064
C14	H27	1.082552
C14	C16	1.385856
C15	C16	1.393113
C15	H28	1.081801
C16	H29	1.081976
C18	C20	1.389219
C19	C20	1.387148
C20	H30	1.079274
C21	H32	1.087038
C21	H33	1.090377
C21	H31	1.090272
C22	H36	1.090342
C22	H34	1.087107
C22	H35	1.091532

Total SCF energy

	Value	Units
Total Energy	-1388.73803806	Eh
Nuclear Repulsion	1991.30186823	Eh
Electronic Energy	-3380.03990629	Eh
One Electron Energy	-5858.54992597	Eh
Two Electron Energy	2478.51001968	Eh
Potential Energy	-2772.86171608	Eh
Kinetic Energy	1384.12367802	Eh
Virial Ratio	2.00333378
Dispersion correction	-0.018080288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.28132	7.62655	-1.65477
y	-4.36431	4.50931	0.14500
z	2.54668	-1.44241	1.10427
μ [Debye]			5.07004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.73803806	Eh
Final Single Point Energy	-1388.75611835
Nuclear Repulsion	1991.30186823	Eh
Dispersion correction	-0.018080288	Eh

Report data

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