pyridate_CONF164_octanol

Title:	pyridate_CONF164_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375788
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_CONF164_octanol
Cl	-6.163065	-1.960273	-0.201267
S	0.757188	-0.422350	2.053031
O	-1.300670	-0.987978	0.722565
O	-1.225898	1.182053	1.316748
N	-3.486181	0.145009	-1.927786
N	-4.612628	-0.442500	-1.601556
C	4.499481	1.299423	1.769074
C	5.765709	0.702312	1.161984
C	3.303120	1.323880	0.823317
C	5.687911	-0.795533	0.889005
C	2.060537	1.970470	1.425833
C	7.008339	-1.375298	0.396735
C	1.423997	1.190726	2.566413
C	6.946175	-2.874563	0.149129
C	-0.735899	0.093352	1.313281
C	-2.412601	-0.797630	-0.044832
C	-2.387205	-0.015113	-1.210382
C	-1.178180	0.684357	-1.684995
C	0.038697	0.017334	-1.813086
C	-1.259919	2.034675	-2.018611
C	-3.575894	-1.422221	0.309977
C	1.159637	0.698027	-2.266543
C	-0.135170	2.712642	-2.460604
C	1.077239	2.046454	-2.584314
C	-4.654846	-1.207166	-0.539915
H	4.708699	2.325166	2.089624
H	4.253803	0.744582	2.680889
H	6.601368	0.890324	1.843893
H	6.011796	1.231547	0.234437
H	3.061476	0.312473	0.482850
H	3.577980	1.881574	-0.077318
H	4.907148	-1.006428	0.151220
H	5.385443	-1.313456	1.806461
H	2.319292	2.958737	1.819806
H	1.315982	2.143789	0.645248
H	7.308247	-0.864710	-0.523931
H	7.792505	-1.160283	1.129740
H	2.147316	0.949614	3.346526
H	0.625332	1.754918	3.047087
H	6.200690	-3.124521	-0.608713
H	6.681437	-3.417232	1.059142
H	7.905453	-3.263922	-0.195780
H	0.114946	-1.038790	-1.587008
H	-2.201215	2.559670	-1.917916
H	-3.647808	-2.035656	1.197785
H	2.098335	0.170391	-2.374143
H	-0.206088	3.763902	-2.707739
H	1.954820	2.576728	-2.931246

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	1.719470
S2	C15	1.744273
S2	C13	1.819398
O3	C16	1.364376
O3	C15	1.355428
O4	C15	1.193893
N5	C17	1.322141
N5	N6	1.311669
N6	C25	1.309037
C7	H27	1.095268
C7	H26	1.094839
C7	C8	1.525920
C7	C9	1.525232
C8	H29	1.095898
C8	H28	1.094840
C8	C10	1.524503
C9	H30	1.094191
C9	H31	1.094401
C9	C11	1.524833
C10	H32	1.094712
C10	H33	1.096110
C10	C12	1.523807
C11	H34	1.094916
C11	H35	1.092572
C11	C13	1.521219
C12	H37	1.094735
C12	C14	1.520845
C12	H36	1.094656
C13	H39	1.089599
C13	H38	1.090826
C14	H42	1.091227
C14	H40	1.092040
C14	H41	1.092108
C16	C21	1.367207
C16	C17	1.404096
C17	C18	1.475214
C18	C20	1.393320
C18	C19	1.393598
C19	H43	1.082739
C19	C22	1.387614
C20	H44	1.082496
C20	C23	1.385661
C21	H45	1.081516
C21	C25	1.390217
C22	C24	1.387812
C22	H46	1.082188
C23	C24	1.388901
C23	H47	1.082244
C24	H48	1.082451

Solvation input


CPCM Dielectric	-0.02505055Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.33258555	Eh
Nuclear Repulsion	2456.17286967	Eh
Electronic Energy	-4312.50545522	Eh
One Electron Energy	-7424.31796648	Eh
Two Electron Energy	3111.81251126	Eh
Potential Energy	-3706.93440481	Eh
Kinetic Energy	1850.60181925	Eh
Virial Ratio	2.00309670
Dispersion correction	-0.025275764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	82.03075	-79.43924	2.59150
y	9.32812	-9.46929	-0.14117
z	8.04930	-6.50847	1.54083
μ [Debye]			7.67185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33258555	Eh
Final Single Point Energy	-1856.35786132
CPCM Dielectric	-0.02505055	Eh
Nuclear Repulsion	2456.17286967	Eh
Dispersion correction	-0.025275764	Eh

Report data

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