tiadinil_CONF8_water

Title:	tiadinil_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400596
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H10ClN3OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
tiadinil_CONF8_water
Cl	-2.539548	2.083371	-0.412073
S	2.838670	1.320116	0.804997
O	2.516844	-1.372393	2.323005
N	0.426416	-1.606969	1.520728
N	2.447432	0.878395	-1.564647
N	2.969758	1.745705	-0.802516
C	-0.704524	-1.236467	0.768760
C	-2.994952	-0.563584	-0.724648
C	-1.044123	0.097086	0.582299
C	-1.518376	-2.232038	0.244165
C	-2.161014	0.407625	-0.175326
C	-2.646448	-1.889827	-0.480252
C	1.993588	-0.100109	0.431900
C	1.661971	-1.073923	1.502678
C	1.880284	-0.187285	-0.931606
C	-4.210171	-0.216993	-1.524602
C	1.252412	-1.264614	-1.738134
H	-0.462607	0.890188	1.032989
H	-1.266108	-3.273790	0.395174
H	0.301108	-2.375430	2.169541
H	-3.272408	-2.675924	-0.883108
H	-4.724814	-1.119449	-1.849014
H	-4.916261	0.380306	-0.945766
H	-3.955843	0.360994	-2.414414
H	1.259423	-2.218896	-1.217217
H	0.216488	-1.015921	-1.976375
H	1.786893	-1.387083	-2.679124

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.734204
S2	N6	1.668055
S2	C13	1.694227
O3	C14	1.221814
N4	C14	1.345756
N4	H20	1.013505
N4	C7	1.407747
N5	N6	1.267239
N5	C15	1.363111
C7	C10	1.388782
C7	C9	1.388690
C8	C16	1.495597
C8	C11	1.393002
C8	C12	1.392876
C9	H18	1.081801
C9	C11	1.384874
C10	H19	1.082446
C10	C12	1.383631
C12	H21	1.082621
C13	C14	1.484873
C13	C15	1.370980
C15	C17	1.485042
C16	H24	1.091108
C16	H23	1.091046
C16	H22	1.088360
C17	H25	1.087225
C17	H27	1.089096
C17	H26	1.091671

Solvation input


CPCM Dielectric	-0.03269416Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1523.14116792	Eh
Nuclear Repulsion	1426.80085443	Eh
Electronic Energy	-2949.94202235	Eh
One Electron Energy	-4922.76415884	Eh
Two Electron Energy	1972.82213649	Eh
Potential Energy	-3042.16405108	Eh
Kinetic Energy	1519.02288316	Eh
Virial Ratio	2.00271114
Dispersion correction	-0.014295245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.88749	8.27763	-2.60986
y	-14.41717	12.26074	-2.15643
z	-7.39611	7.26661	-0.12950
μ [Debye]			8.61152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1523.14116792	Eh
Final Single Point Energy	-1523.15546316
CPCM Dielectric	-0.03269416	Eh
Nuclear Repulsion	1426.80085443	Eh
Dispersion correction	-0.014295245	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License