pyriftalid_CONF8_octanol

Title:	pyriftalid_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429476
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_CONF8_octanol
S	0.418079	2.117886	0.396944
O	-2.162253	-1.479643	1.777600
O	-0.112086	-0.651928	1.992977
O	4.657350	-0.268535	0.352565
O	1.141720	-2.133084	-2.039652
N	2.624090	0.779056	0.309004
N	0.842077	-0.162006	-0.921490
C	-3.400775	-1.176362	1.117144
C	-3.108329	0.104984	0.402173
C	-1.791648	0.448734	0.630061
C	-1.229841	1.586575	0.057350
C	-1.212898	-0.569114	1.520311
C	-3.793362	-2.316641	0.203334
C	-3.933008	0.893954	-0.381794
C	-2.048668	2.379990	-0.733090
C	-3.385353	2.037876	-0.940757
C	1.385175	0.741680	-0.137586
C	3.402448	-0.230078	-0.061201
C	1.627649	-1.173208	-1.269484
C	2.950423	-1.269998	-0.862493
C	5.130931	0.764102	1.210064
C	-0.215326	-2.051123	-2.457453
H	-4.159213	-1.033677	1.891811
H	-3.047361	-2.473133	-0.576687
H	-3.914544	-3.242239	0.766096
H	-4.746532	-2.091620	-0.274755
H	-4.969080	0.632410	-0.554084
H	-1.648779	3.271505	-1.198462
H	-3.999808	2.678086	-1.560099
H	3.584711	-2.097418	-1.147272
H	5.118638	1.737130	0.717627
H	6.158121	0.499408	1.449017
H	4.553182	0.822609	2.132866
H	-0.399750	-2.952380	-3.037110
H	-0.393687	-1.178304	-3.087169
H	-0.901809	-2.025957	-1.609866

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	1.764919
S1	C11	1.764442
O2	C12	1.340349
O2	C8	1.436008
O3	C12	1.200857
O4	C18	1.321915
O4	C21	1.423349
O5	C19	1.323120
O5	C22	1.422269
N6	C18	1.327119
N6	C17	1.317479
N7	C17	1.313815
N7	C19	1.326934
C8	C9	1.496180
C8	H23	1.093479
C8	C13	1.513079
C9	C10	1.379763
C9	C14	1.384620
C10	C11	1.392231
C10	C12	1.470888
C11	C15	1.387365
C13	H25	1.090008
C13	H24	1.090615
C13	H26	1.089833
C14	H27	1.082374
C14	C16	1.385974
C15	H28	1.082258
C15	C16	1.395312
C16	H29	1.082131
C18	C20	1.388463
C19	C20	1.387350
C20	H30	1.080761
C21	H31	1.090609
C21	H32	1.087327
C21	H33	1.090312
C22	H34	1.087326
C22	H35	1.090948
C22	H36	1.091007

Solvation input


CPCM Dielectric	-0.03317901Eh
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	-1388.75940175	Eh
Nuclear Repulsion	1996.00148339	Eh
Electronic Energy	-3384.76088513	Eh
One Electron Energy	-5869.08587712	Eh
Two Electron Energy	2484.32499198	Eh
Potential Energy	-2772.83464111	Eh
Kinetic Energy	1384.07523936	Eh
Virial Ratio	2.00338433
Dispersion correction	-0.018188837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.91378	5.17176	-2.74202
y	-7.05818	7.17720	0.11902
z	-6.14622	4.52526	-1.62096
μ [Debye]			8.10205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.75940175	Eh
Final Single Point Energy	-1388.77759059
CPCM Dielectric	-0.03317901	Eh
Nuclear Repulsion	1996.00148339	Eh
Dispersion correction	-0.018188837	Eh

Report data

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