pyriftalid_CONF12_water

Title:	pyriftalid_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429473
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_CONF12_water
S	-0.555623	0.360662	2.093768
O	-2.155001	-1.220841	-1.985055
O	-0.961217	-1.898910	-0.238960
O	2.555528	0.218763	-1.758215
O	3.731449	-1.939449	2.184299
N	1.160578	0.309162	0.053198
N	1.727604	-0.834977	2.041500
C	-2.894199	-0.067801	-2.426545
C	-2.706363	0.909372	-1.311667
C	-1.897414	0.340677	-0.349138
C	-1.526554	1.049252	0.792307
C	-1.583486	-1.026588	-0.786887
C	-2.375909	0.415818	-3.762069
C	-3.211165	2.190892	-1.167282
C	-2.026398	2.334046	0.942861
C	-2.867135	2.890594	-0.022536
C	0.937292	-0.101888	1.279918
C	2.291166	-0.110541	-0.501441
C	2.874330	-1.209103	1.487151
C	3.218829	-0.881441	0.182347
C	1.539021	0.872915	-2.514949
C	3.398562	-2.319486	3.516245
H	-3.941193	-0.368494	-2.514823
H	-1.335253	0.733644	-3.694994
H	-2.461452	-0.362693	-4.519036
H	-2.972204	1.266226	-4.091423
H	-3.852835	2.632525	-1.918054
H	-1.758919	2.917895	1.813384
H	-3.243467	3.893655	0.126993
H	4.139726	-1.216274	-0.272008
H	1.312926	1.864505	-2.123694
H	0.624802	0.280077	-2.545862
H	1.937544	0.968615	-3.521533
H	2.491405	-2.922132	3.550438
H	3.281318	-1.453038	4.166502
H	4.235716	-2.917127	3.867143

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	1.762129
S1	C11	1.763707
O2	C8	1.439037
O2	C12	1.341630
O3	C12	1.203490
O4	C18	1.325824
O4	C21	1.426130
O5	C22	1.424543
O5	C19	1.324414
N6	C18	1.327405
N6	C17	1.312883
N7	C17	1.319856
N7	C19	1.327499
C8	C9	1.494357
C8	C13	1.511997
C8	H23	1.092889
C9	C14	1.384906
C9	C10	1.379955
C10	C12	1.469554
C10	C11	1.393740
C11	C15	1.386797
C13	H24	1.090173
C13	H25	1.089218
C13	H26	1.089603
C14	H27	1.081868
C14	C16	1.385057
C15	H28	1.081774
C15	C16	1.395914
C16	H29	1.081719
C18	C20	1.386511
C19	C20	1.388724
C20	H30	1.080094
C21	H33	1.086826
C21	H31	1.089702
C21	H32	1.090050
C22	H35	1.089639
C22	H36	1.086799
C22	H34	1.089626

Solvation input


CPCM Dielectric	-0.04041759Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1388.75585547	Eh
Nuclear Repulsion	1996.40098722	Eh
Electronic Energy	-3385.15684268	Eh
One Electron Energy	-5869.93582545	Eh
Two Electron Energy	2484.77898276	Eh
Potential Energy	-2772.81290687	Eh
Kinetic Energy	1384.05705140	Eh
Virial Ratio	2.00339495
Dispersion correction	-0.018556929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94503	-0.55766	-1.50269
y	5.08524	-2.49065	2.59458
z	-11.03817	9.43542	-1.60274
μ [Debye]			8.64163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1388.75585547	Eh
Final Single Point Energy	-1388.77441239
CPCM Dielectric	-0.04041759	Eh
Nuclear Repulsion	1996.40098722	Eh
Dispersion correction	-0.018556929	Eh

Report data

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