tiadinil_CONF5_water

Title:	tiadinil_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400598
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_CONF5_water
Cl	-4.268723	1.694716	-1.100324
S	3.974651	-0.479601	1.352230
O	1.301066	-1.767669	1.105028
N	0.339775	0.024018	0.065090
N	4.548399	0.961330	-0.535175
N	5.070451	0.428868	0.491843
C	-1.026045	-0.286922	0.095418
C	-3.822575	-0.712234	0.049879
C	-1.884542	0.680828	-0.425454
C	-1.565074	-1.470888	0.591238
C	-3.247550	0.457919	-0.440675
C	-2.938769	-1.657610	0.558143
C	2.716081	-0.103880	0.279554
C	1.381887	-0.701319	0.515267
C	3.223917	0.696736	-0.713393
C	-5.298936	-0.949289	0.034874
C	2.528254	1.251039	-1.904935
H	-1.484253	1.606320	-0.821421
H	-0.944489	-2.249320	1.001321
H	0.547992	0.938020	-0.312770
H	-3.341111	-2.583558	0.949459
H	-5.534831	-1.920521	0.465990
H	-5.834686	-0.191013	0.607770
H	-5.700588	-0.927521	-0.979312
H	1.827052	0.535630	-2.330738
H	1.974289	2.157990	-1.654656
H	3.253669	1.512346	-2.672193

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	1.734243
S2	C13	1.695818
S2	N6	1.663238
O3	C14	1.221250
N4	C14	1.347134
N4	H20	1.010709
N4	C7	1.401095
N5	C15	1.362360
N5	N6	1.269181
C7	C9	1.394584
C7	C10	1.392180
C8	C11	1.393038
C8	C12	1.390389
C8	C16	1.495347
C9	C11	1.381199
C9	H18	1.083308
C10	H19	1.076685
C10	C12	1.386722
C12	H21	1.082768
C13	C14	1.480732
C13	C15	1.372890
C15	C17	1.486933
C16	H22	1.088485
C16	H24	1.091041
C16	H23	1.090972
C17	H25	1.088486
C17	H27	1.087747
C17	H26	1.091823

Solvation input


CPCM Dielectric	-0.03231827Eh
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	-1523.14544672	Eh
Nuclear Repulsion	1339.66002611	Eh
Electronic Energy	-2862.80547283	Eh
One Electron Energy	-4748.38317042	Eh
Two Electron Energy	1885.57769759	Eh
Potential Energy	-3042.16013035	Eh
Kinetic Energy	1519.01468363	Eh
Virial Ratio	2.00271937
Dispersion correction	-0.011113909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.65827	6.81500	-1.84327
y	-3.37725	4.09112	0.71387
z	-3.94306	3.14305	-0.80001
μ [Debye]			5.42021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1523.14544672	Eh
Final Single Point Energy	-1523.15656063
CPCM Dielectric	-0.03231827	Eh
Nuclear Repulsion	1339.66002611	Eh
Dispersion correction	-0.011113909	Eh

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