pyriftalid_CONF19_gas

Title:	pyriftalid_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429493
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_gas
S	0.505362	1.297030	-0.998134
O	-3.284806	-1.141780	-2.041374
O	-1.260051	-0.648909	-2.842050
O	1.711603	-1.680502	2.767816
O	5.074458	0.020708	0.040886
N	1.188142	-0.300545	1.028436
N	2.893356	0.567521	-0.354093
C	-4.097518	-0.847028	-0.910073
C	-3.229229	0.028306	-0.057107
C	-2.024877	0.216224	-0.708263
C	-1.018536	0.994730	-0.153893
C	-2.074984	-0.539862	-1.981926
C	-5.390851	-0.188073	-1.350656
C	-3.477649	0.605046	1.173176
C	-1.268843	1.587825	1.077567
C	-2.477070	1.387987	1.734076
C	1.637567	0.416004	0.021952
C	2.104356	-0.942752	1.740558
C	3.795834	-0.083587	0.364216
C	3.459939	-0.877377	1.455276
C	0.321604	-1.747945	3.042594
C	5.415989	0.821104	-1.080340
H	-4.318227	-1.791848	-0.401502
H	-5.941655	-0.833277	-2.033881
H	-6.026239	0.005564	-0.486242
H	-5.195700	0.761036	-1.849086
H	-4.418943	0.461561	1.688645
H	-0.508445	2.211078	1.527779
H	-2.640832	1.861898	2.693022
H	4.201107	-1.404654	2.036338
H	0.224910	-2.400704	3.906405
H	-0.238603	-2.163814	2.204732
H	-0.095084	-0.767589	3.277079
H	5.122865	1.861797	-0.939277
H	4.952226	0.454145	-1.996261
H	6.497448	0.756265	-1.168018

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	1.760304
S1	C11	1.768161
O2	C12	1.352593
O2	C8	1.423805
O3	C12	1.189882
O4	C21	1.418502
O4	C18	1.324307
O5	C19	1.322989
O5	C22	1.419304
N6	C18	1.326271
N6	C17	1.314700
N7	C19	1.324529
N7	C17	1.319611
C8	C13	1.516920
C8	C9	1.499229
C8	H23	1.095464
C9	C10	1.381948
C9	C14	1.381281
C10	C11	1.387847
C10	C12	1.482024
C11	C15	1.389572
C13	H25	1.090149
C13	H24	1.089252
C13	H26	1.089644
C14	H27	1.082742
C14	C16	1.388799
C15	H28	1.081360
C15	C16	1.389515
C16	H29	1.082122
C18	C20	1.386818
C19	C20	1.390446
C20	H30	1.079344
C21	H32	1.090317
C21	H31	1.087020
C21	H33	1.090738
C22	H34	1.090350
C22	H36	1.086943
C22	H35	1.090251

Total SCF energy

	Value	Units
Total Energy	-1388.73592227	Eh
Nuclear Repulsion	1937.66253950	Eh
Electronic Energy	-3326.39846177	Eh
One Electron Energy	-5750.98599262	Eh
Two Electron Energy	2424.58753086	Eh
Potential Energy	-2772.85743874	Eh
Kinetic Energy	1384.12151647	Eh
Virial Ratio	2.00333382
Dispersion correction	-0.016635639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.85862	6.71013	-1.14848
y	-0.97720	1.29575	0.31855
z	7.72206	-5.87570	1.84636
μ [Debye]			5.58590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.73592227	Eh
Final Single Point Energy	-1388.75255791
Nuclear Repulsion	1937.6625395	Eh
Dispersion correction	-0.016635639	Eh

Report data

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