pyriftalid_CONF25_gas

Title:	pyriftalid_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429490
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_CONF25_gas
S	0.603033	-0.152428	-1.547382
O	-3.566116	1.792766	-1.423111
O	-1.475502	2.186013	-2.100831
O	5.083648	0.249529	0.262041
O	1.646755	-0.594576	3.280223
N	2.937444	0.019442	-0.481518
N	1.194394	-0.403631	1.051826
C	-4.307166	0.782655	-0.746382
C	-3.298084	-0.294567	-0.483193
C	-2.074794	0.126370	-0.969693
C	-0.937105	-0.660182	-0.848668
C	-2.262173	1.467398	-1.569842
C	-4.936725	1.350336	0.510933
C	-3.438764	-1.514896	0.146463
C	-1.077915	-1.899420	-0.231819
C	-2.307137	-2.312961	0.264780
C	1.677922	-0.197577	-0.153530
C	3.804489	0.033252	0.519371
C	2.075596	-0.392757	2.043226
C	3.430444	-0.174825	1.842243
C	5.466671	0.471130	-1.086649
C	0.256579	-0.792829	3.476997
H	-5.089161	0.429150	-1.427076
H	-4.172765	1.696284	1.206932
H	-5.594865	2.184857	0.272777
H	-5.532145	0.586262	1.011526
H	-4.393506	-1.850651	0.530498
H	-0.218589	-2.548617	-0.139666
H	-2.382295	-3.282282	0.740100
H	4.142866	-0.164626	2.652911
H	5.236213	-0.386182	-1.719378
H	6.541899	0.627917	-1.063528
H	4.978010	1.350480	-1.506685
H	0.128661	-0.931104	4.547649
H	-0.108236	-1.674478	2.948251
H	-0.326888	0.067121	3.146369

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	1.760752
S1	C11	1.765797
O2	C12	1.351910
O2	C8	1.423883
O3	C12	1.190465
O4	C18	1.322589
O4	C21	1.419429
O5	C22	1.417961
O5	C19	1.324688
N6	C18	1.324287
N6	C17	1.319496
N7	C19	1.326465
N7	C17	1.314968
C8	H23	1.095366
C8	C13	1.516393
C8	C9	1.499307
C9	C14	1.380384
C9	C10	1.382139
C10	C11	1.388397
C10	C12	1.481096
C11	C15	1.391417
C13	H25	1.089170
C13	H24	1.089830
C13	H26	1.090379
C14	C16	1.389779
C14	H27	1.082472
C15	H28	1.080921
C15	C16	1.388745
C16	H29	1.082202
C18	C20	1.390394
C19	C20	1.386904
C20	H30	1.079274
C21	H32	1.086845
C21	H33	1.090173
C21	H31	1.090156
C22	H35	1.090856
C22	H34	1.087096
C22	H36	1.090533

Total SCF energy

	Value	Units
Total Energy	-1388.73606254	Eh
Nuclear Repulsion	1931.87285561	Eh
Electronic Energy	-3320.60891814	Eh
One Electron Energy	-5739.31529672	Eh
Two Electron Energy	2418.70637858	Eh
Potential Energy	-2772.85479437	Eh
Kinetic Energy	1384.11873183	Eh
Virial Ratio	2.00333594
Dispersion correction	-0.016438514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.42995	5.47397	-0.95598
y	-3.42474	1.94628	-1.47846
z	10.45033	-9.14053	1.30980
μ [Debye]			5.57769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.73606254	Eh
Final Single Point Energy	-1388.75250105
Nuclear Repulsion	1931.87285561	Eh
Dispersion correction	-0.016438514	Eh

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