pyridate_CONF56_water

Title:	pyridate_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375483
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_CONF56_water
Cl	-6.137205	-1.716879	-1.297047
S	0.589307	-2.227231	1.867147
O	-1.648846	-1.485442	0.991244
O	-0.176510	-1.917421	-0.655502
N	-3.194805	0.715399	-1.427602
N	-4.340446	0.107306	-1.634097
C	4.653579	0.177292	-0.572768
C	4.909957	1.222581	0.506031
C	4.118295	-1.150424	-0.045724
C	5.513394	2.503729	-0.055231
C	2.747577	-1.022118	0.608390
C	5.816859	3.564872	0.997962
C	2.190271	-2.372917	1.020496
C	4.579435	4.136801	1.675108
C	-0.437138	-1.857372	0.509942
C	-2.550281	-0.963587	0.105042
C	-2.299869	0.236046	-0.579837
C	-1.050464	1.005641	-0.423938
C	-0.564461	1.346353	0.837570
C	-0.348652	1.405890	-1.559787
C	-3.737496	-1.609480	-0.090966
C	0.605370	2.083428	0.956730
C	0.825656	2.131872	-1.435004
C	1.303827	2.474555	-0.176959
C	-4.608019	-0.998125	-0.985463
H	5.585790	-0.009105	-1.114815
H	3.950169	0.581525	-1.309542
H	5.584661	0.805107	1.262349
H	3.976350	1.452965	1.026487
H	4.829107	-1.575904	0.670190
H	4.053651	-1.862529	-0.873703
H	4.835782	2.924580	-0.807245
H	6.437220	2.255692	-0.587416
H	2.804565	-0.381249	1.490312
H	2.064112	-0.532765	-0.090040
H	6.486026	3.142639	1.754276
H	6.371719	4.381383	0.528141
H	2.087157	-3.059496	0.180132
H	2.838257	-2.857226	1.753644
H	3.899105	4.578152	0.943412
H	4.846336	4.920332	2.385784
H	4.022331	3.378486	2.227022
H	-1.108600	1.064397	1.729715
H	-0.713102	1.136092	-2.542249
H	-3.976108	-2.536395	0.412634
H	0.970628	2.353077	1.938893
H	1.368308	2.431181	-2.321833
H	2.219222	3.044953	-0.081186

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	1.718168
S2	C13	1.816901
S2	C15	1.741376
O3	C16	1.367579
O3	C15	1.355810
O4	C15	1.195739
N5	C17	1.322647
N5	N6	1.313359
N6	C25	1.309312
C7	C8	1.523865
C7	C9	1.525495
C7	H26	1.094338
C7	H27	1.095913
C8	H29	1.093423
C8	H28	1.096142
C8	C10	1.523316
C9	H31	1.093993
C9	H30	1.094906
C9	C11	1.524203
C10	H33	1.094622
C10	H32	1.096266
C10	C12	1.525559
C11	C13	1.518249
C11	H34	1.091672
C11	H35	1.092884
C12	H36	1.094567
C12	C14	1.522119
C12	H37	1.093294
C13	H39	1.091763
C13	H38	1.090062
C14	H40	1.092254
C14	H41	1.090971
C14	H42	1.090878
C16	C17	1.403882
C16	C21	1.365678
C17	C18	1.475667
C18	C19	1.394161
C18	C20	1.393877
C19	C22	1.387798
C19	H43	1.082363
C20	C23	1.386225
C20	H44	1.082057
C21	C25	1.389853
C21	H45	1.081536
C22	C24	1.387830
C22	H46	1.082020
C23	H47	1.081907
C23	C24	1.388797
C24	H48	1.082809

Solvation input


CPCM Dielectric	-0.02964338Eh
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	-1856.32289374	Eh
Nuclear Repulsion	2495.06641426	Eh
Electronic Energy	-4351.38930800	Eh
One Electron Energy	-7502.09785550	Eh
Two Electron Energy	3150.70854750	Eh
Potential Energy	-3706.93626835	Eh
Kinetic Energy	1850.61337461	Eh
Virial Ratio	2.00308520
Dispersion correction	-0.027743989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.00014	-74.68500	2.31515
y	26.45078	-27.37373	-0.92295
z	9.69202	-7.79797	1.89405
μ [Debye]			7.95674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32289374	Eh
Final Single Point Energy	-1856.35063773
CPCM Dielectric	-0.02964338	Eh
Nuclear Repulsion	2495.06641426	Eh
Dispersion correction	-0.027743989	Eh

Report data

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