tiadinil_CONF2_water

Title:	tiadinil_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400599
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_CONF2_water
Cl	-3.769283	-2.456097	-0.135832
S	3.083033	2.041055	0.105506
O	1.109636	-1.363207	-0.097656
N	0.261846	0.738531	0.041832
N	4.922663	0.443418	0.012156
N	4.711334	1.690935	0.082154
C	-1.120245	0.499714	0.034437
C	-3.938783	0.232640	0.033912
C	-1.703306	-0.762310	-0.042960
C	-1.947478	1.620547	0.111529
C	-3.086590	-0.863210	-0.040494
C	-3.321122	1.479072	0.110247
C	2.646381	0.399776	0.012595
C	1.272055	-0.157618	-0.019630
C	3.809398	-0.338004	-0.030302
C	-5.428297	0.099032	0.031859
C	3.981536	-1.811670	-0.113559
H	-1.110164	-1.658634	-0.104378
H	-1.514737	2.611880	0.172091
H	0.488147	1.720927	0.108348
H	-3.938874	2.366108	0.170289
H	-5.781458	-0.499001	0.873229
H	-5.900521	1.077648	0.098427
H	-5.788183	-0.384385	-0.877604
H	3.529411	-2.316538	0.738700
H	3.527365	-2.217322	-1.016109
H	5.042130	-2.051928	-0.128026

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	1.735641
S2	N6	1.665681
S2	C13	1.700910
O3	C14	1.218980
N4	C14	1.351807
N4	H20	1.010316
N4	C7	1.402592
N5	N6	1.267225
N5	C15	1.360802
C7	C10	1.395179
C7	C9	1.392356
C8	C12	1.393171
C8	C11	1.390200
C8	C16	1.495496
C9	H18	1.076562
C9	C11	1.386961
C10	H19	1.083362
C10	C12	1.380911
C12	H21	1.082615
C13	C14	1.483408
C13	C15	1.377958
C15	C17	1.486020
C16	H22	1.090995
C16	H24	1.091024
C16	H23	1.088630
C17	H27	1.087563
C17	H26	1.088771
C17	H25	1.088877

Solvation input


CPCM Dielectric	-0.02748314Eh
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	-1523.14257902	Eh
Nuclear Repulsion	1340.96507928	Eh
Electronic Energy	-2864.10765831	Eh
One Electron Energy	-4751.49086059	Eh
Two Electron Energy	1887.38320228	Eh
Potential Energy	-3042.14764927	Eh
Kinetic Energy	1519.00507024	Eh
Virial Ratio	2.00272383
Dispersion correction	-0.010821323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.81555	4.24139	-1.57415
y	1.95919	-0.07110	1.88809
z	0.21139	-0.07595	0.13545
μ [Debye]			6.25777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1523.14257902	Eh
Final Single Point Energy	-1523.15340035
CPCM Dielectric	-0.02748314	Eh
Nuclear Repulsion	1340.96507928	Eh
Dispersion correction	-0.010821323	Eh

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