pyriftalid_CONF22_octanol

Title:	pyriftalid_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429482
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_CONF22_octanol
S	0.472397	1.165145	-0.892276
O	-3.416077	-0.732192	-2.443382
O	-1.366071	-0.194187	-3.108541
O	5.121081	0.300056	0.193900
O	1.918438	-1.796040	2.823679
N	2.898185	0.644907	-0.222083
N	1.272318	-0.435322	1.105241
C	-4.236147	-0.674061	-1.264489
C	-3.327785	-0.070856	-0.239824
C	-2.104867	0.193488	-0.829635
C	-1.064442	0.775894	-0.113176
C	-2.188264	-0.238490	-2.235143
C	-5.484566	0.134572	-1.539995
C	-3.562985	0.224984	1.088894
C	-1.306679	1.105936	1.215163
C	-2.533422	0.820576	1.806039
C	1.660154	0.357360	0.133972
C	3.854760	0.066878	0.492542
C	2.240361	-0.995434	1.821577
C	3.585250	-0.779026	1.561552
C	5.421895	1.150138	-0.908567
C	0.540074	-1.984320	3.130175
H	-4.501747	-1.701400	-1.000208
H	-5.239667	1.161678	-1.811666
H	-6.068958	-0.313546	-2.343590
H	-6.110439	0.155823	-0.647889
H	-4.514361	0.010451	1.558252
H	-0.537720	1.588751	1.802150
H	-2.685294	1.081232	2.845371
H	4.369490	-1.236641	2.147642
H	6.507089	1.183239	-0.965274
H	5.040509	2.160407	-0.757611
H	5.026940	0.753988	-1.844528
H	0.060973	-1.049179	3.423186
H	0.518488	-2.673396	3.970919
H	-0.008073	-2.420334	2.294865

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	1.765352
S1	C11	1.766462
O2	C12	1.339638
O2	C8	1.437248
O3	C12	1.200328
O4	C18	1.321790
O4	C21	1.424276
O5	C22	1.424527
O5	C19	1.322427
N6	C18	1.326590
N6	C17	1.319916
N7	C19	1.328145
N7	C17	1.312298
C8	C13	1.512726
C8	C9	1.496301
C8	H23	1.093532
C9	C10	1.383215
C9	C14	1.381424
C10	C11	1.391041
C10	C12	1.472757
C11	C15	1.389997
C13	H26	1.089964
C13	H25	1.089995
C13	H24	1.090288
C14	C16	1.388894
C14	H27	1.082330
C15	C16	1.391209
C15	H28	1.081185
C16	H29	1.082228
C18	C20	1.389594
C19	C20	1.386785
C20	H30	1.080715
C21	H32	1.090361
C21	H31	1.087179
C21	H33	1.090389
C22	H36	1.090099
C22	H35	1.087264
C22	H34	1.090817

Solvation input


CPCM Dielectric	-0.03326010Eh
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	-1388.75802394	Eh
Nuclear Repulsion	1921.83937534	Eh
Electronic Energy	-3310.59739928	Eh
One Electron Energy	-5720.02378236	Eh
Two Electron Energy	2409.42638308	Eh
Potential Energy	-2772.82225453	Eh
Kinetic Energy	1384.06423059	Eh
Virial Ratio	2.00339131
Dispersion correction	-0.016283930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.56752	5.81483	-1.75270
y	-1.33992	1.26191	-0.07802
z	8.06944	-5.09620	2.97323
μ [Debye]			8.77497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.75802394	Eh
Final Single Point Energy	-1388.77430787
CPCM Dielectric	-0.0332601	Eh
Nuclear Repulsion	1921.83937534	Eh
Dispersion correction	-0.016283930	Eh

Report data

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