pyridate_CONF82_water

Title:	pyridate_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292305
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
pyridate_CONF82_water
Cl	-6.341984	-0.996582	0.218018
S	0.834422	-3.051253	0.162230
O	-1.462328	-2.148235	-0.323274
O	-0.450093	-1.068650	1.373547
N	-3.236557	0.965037	-0.826337
N	-4.462386	0.617144	-0.510989
C	4.614507	0.590979	1.069239
C	3.764722	1.829928	1.332081
C	3.973962	-0.706040	1.560353
C	4.303956	3.105015	0.691564
C	2.795795	-1.150716	0.699716
C	5.654231	3.560387	1.231960
C	2.159573	-2.422227	1.235970
C	6.103848	4.887423	0.639223
C	-0.431857	-1.914279	0.528354
C	-2.468965	-1.224363	-0.373937
C	-2.238396	0.098421	-0.787991
C	-0.908409	0.605429	-1.174796
C	-0.096137	-0.096587	-2.064172
C	-0.463258	1.819773	-0.653309
C	-3.738791	-1.608705	-0.050171
C	1.145586	0.410111	-2.420438
C	0.778723	2.319881	-1.010310
C	1.587671	1.614561	-1.892143
C	-4.708203	-0.617959	-0.154638
H	5.588007	0.707397	1.552105
H	4.817840	0.507527	-0.004504
H	3.671931	1.977259	2.413650
H	2.748777	1.663720	0.964319
H	3.649354	-0.582465	2.598992
H	4.724252	-1.501710	1.567735
H	3.576382	3.909517	0.840933
H	4.376085	2.962854	-0.393130
H	2.046148	-0.359023	0.648768
H	3.140464	-1.322879	-0.323000
H	5.592489	3.648923	2.321314
H	6.414623	2.800824	1.032136
H	2.883608	-3.238469	1.269363
H	1.767970	-2.299878	2.246089
H	6.213733	4.820448	-0.444951
H	7.064491	5.204709	1.046980
H	5.381366	5.679276	0.846221
H	-0.435806	-1.025038	-2.504362
H	-1.085016	2.367009	0.043017
H	-3.969653	-2.613688	0.275279
H	1.766321	-0.138657	-3.115951
H	1.119089	3.259317	-0.594530
H	2.559439	2.004898	-2.165580

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	C25	1.717984
S2	C13	1.817860
S2	C15	1.740752
O3	C16	1.367269
O3	C15	1.357157
O4	C15	1.195731
N5	C17	1.322429
N5	N6	1.312681
N6	C25	1.308775
C7	C9	1.527661
C7	C8	1.525193
C7	H27	1.096008
C7	H26	1.092893
C8	C10	1.525412
C8	H28	1.095494
C8	H29	1.093169
C9	C11	1.525290
C9	H30	1.095177
C9	H31	1.093655
C10	C12	1.524019
C10	H33	1.096345
C10	H32	1.094942
C11	C13	1.519568
C11	H35	1.092879
C11	H34	1.091487
C12	C14	1.521354
C12	H36	1.094688
C12	H37	1.093189
C13	H38	1.091601
C13	H39	1.090258
C14	H40	1.091785
C14	H42	1.091723
C14	H41	1.090766
C16	C17	1.405119
C16	C21	1.365650
C17	C18	1.474971
C18	C20	1.394539
C18	C19	1.394131
C19	C22	1.387640
C19	H43	1.082203
C20	C23	1.385668
C20	H44	1.082091
C21	C25	1.390054
C21	H45	1.081298
C22	C24	1.387528
C22	H46	1.081756
C23	C24	1.389065
C23	H47	1.082249
C24	H48	1.082342

Solvation input


CPCM Dielectric	-0.02928396Eh
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	-1856.32229809	Eh
Nuclear Repulsion	2481.74379184	Eh
Electronic Energy	-4338.06608993	Eh
One Electron Energy	-7475.64918015	Eh
Two Electron Energy	3137.58309023	Eh
Potential Energy	-3706.92988251	Eh
Kinetic Energy	1850.60758442	Eh
Virial Ratio	2.00308802
Dispersion correction	-0.026926761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.48601	-74.94994	2.53607
y	28.08612	-29.93580	-1.84968
z	9.09569	-9.01113	0.08457
μ [Debye]			7.98146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32229809	Eh
CPCM Dielectric	-0.02928396	Eh
Nuclear Repulsion	2481.74379184	Eh
Dispersion correction	-0.026926761	Eh

Report data

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