pyridate_CONF388_water

Title:	pyridate_CONF388_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375515
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pyridate_CONF388_water
Cl	-6.358727	-2.006591	-0.187180
S	0.381359	0.307594	1.999589
O	-1.874373	0.020295	0.924566
O	-0.398505	-1.548759	0.269101
N	-3.459434	-0.636198	-2.259803
N	-4.594364	-1.175043	-1.877793
C	4.033239	1.822046	1.461469
C	5.367897	1.087777	1.409376
C	3.039594	1.400155	0.381324
C	6.373188	1.623997	2.422679
C	2.638549	-0.071414	0.397709
C	7.754115	0.979762	2.336121
C	1.963626	-0.532157	1.679942
C	7.766651	-0.508804	2.654661
C	-0.655853	-0.576969	0.917061
C	-2.787224	-0.390390	-0.006728
C	-2.558853	-0.227589	-1.382912
C	-1.322779	0.365420	-1.925335
C	-0.835315	1.580008	-1.446081
C	-0.634602	-0.299885	-2.938253
C	-3.964401	-0.941897	0.411765
C	0.329624	2.117347	-1.974006
C	0.533877	0.236361	-3.455487
C	1.019606	1.444960	-2.973067
C	-4.843777	-1.309436	-0.600318
H	4.213729	2.896016	1.355254
H	3.590027	1.697987	2.455212
H	5.789429	1.175745	0.401308
H	5.208570	0.019231	1.579199
H	3.464916	1.624348	-0.601179
H	2.141263	2.018915	0.463519
H	5.974310	1.492290	3.434542
H	6.478722	2.703882	2.278296
H	1.986087	-0.277553	-0.454470
H	3.518820	-0.704480	0.256984
H	8.164804	1.141975	1.334729
H	8.428368	1.495569	3.024995
H	1.788499	-1.607249	1.684657
H	2.570596	-0.311840	2.559078
H	8.781447	-0.908230	2.628940
H	7.174885	-1.086566	1.943576
H	7.363544	-0.701850	3.651092
H	-1.373018	2.123559	-0.680069
H	-1.004415	-1.246766	-3.309510
H	-4.189060	-1.092099	1.458865
H	0.697331	3.064885	-1.603831
H	1.067004	-0.292085	-4.234640
H	1.932248	1.862830	-3.377174

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	1.718075
S2	C13	1.819595
S2	C15	1.740726
O3	C16	1.367212
O3	C15	1.357045
O4	C15	1.196017
N5	N6	1.313146
N5	C17	1.321721
N6	C25	1.308515
C7	H27	1.095150
C7	H26	1.094198
C7	C9	1.527100
C7	C8	1.524197
C8	H29	1.093625
C8	H28	1.096188
C8	C10	1.524770
C9	H30	1.093834
C9	H31	1.093901
C9	C11	1.525326
C10	H33	1.094594
C10	H32	1.095590
C10	C12	1.526267
C11	C13	1.520502
C11	H35	1.093368
C11	H34	1.092890
C12	H36	1.094424
C12	C14	1.522319
C12	H37	1.093262
C13	H39	1.090794
C13	H38	1.089272
C14	H41	1.090705
C14	H40	1.090877
C14	H42	1.092079
C16	C21	1.365665
C16	C17	1.404471
C17	C18	1.474368
C18	C19	1.393747
C18	C20	1.393636
C19	H43	1.082288
C19	C22	1.387271
C20	H44	1.082209
C20	C23	1.385797
C21	H45	1.081411
C21	C25	1.390215
C22	H46	1.081696
C22	C24	1.387913
C23	H47	1.081924
C23	C24	1.389019
C24	H48	1.082050

Solvation input


CPCM Dielectric	-0.02979974Eh
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	-1856.32152200	Eh
Nuclear Repulsion	2446.35447167	Eh
Electronic Energy	-4302.67599366	Eh
One Electron Energy	-7404.67063255	Eh
Two Electron Energy	3101.99463889	Eh
Potential Energy	-3706.93217581	Eh
Kinetic Energy	1850.61065381	Eh
Virial Ratio	2.00308594
Dispersion correction	-0.025889207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.98600	-84.65908	2.32693
y	16.92586	-15.91063	1.01523
z	15.25119	-13.33536	1.91583
μ [Debye]			8.08423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.321522	Eh
Final Single Point Energy	-1856.34741121
CPCM Dielectric	-0.02979974	Eh
Nuclear Repulsion	2446.35447167	Eh
Dispersion correction	-0.025889207	Eh

Report data

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