pyridate_CONF74_octanol

Title:	pyridate_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375637
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_CONF74_octanol
Cl	-6.284050	-1.945295	-0.823071
S	0.551160	-1.295669	2.002215
O	-1.429259	-1.476874	0.467823
O	-1.351137	0.499350	1.544076
N	-3.422200	0.306889	-1.966836
N	-4.591211	-0.266737	-1.813139
C	3.945150	1.714630	0.766892
C	5.218225	1.226993	0.081231
C	3.187930	0.627246	1.519219
C	6.322571	0.799410	1.041730
C	1.912562	1.146726	2.168069
C	7.608139	0.385686	0.334563
C	1.173701	0.101395	2.986596
C	8.713130	-0.011247	1.302246
C	-0.881983	-0.575616	1.320158
C	-2.490508	-1.074630	-0.290563
C	-2.368439	-0.065570	-1.259518
C	-1.105049	0.645897	-1.530909
C	0.091116	-0.045948	-1.716472
C	-1.114111	2.036515	-1.622190
C	-3.697682	-1.693452	-0.123701
C	1.260681	0.648754	-1.989635
C	0.057853	2.726431	-1.887244
C	1.247316	2.034228	-2.072970
C	-4.722644	-1.236739	-0.944522
H	3.279422	2.146983	0.013941
H	4.193165	2.530873	1.453800
H	5.601635	2.028168	-0.559117
H	4.972389	0.396503	-0.590983
H	3.825501	0.188410	2.293362
H	2.945682	-0.184467	0.824986
H	5.979676	-0.030685	1.667884
H	6.538990	1.626248	1.728797
H	2.160074	1.966257	2.850443
H	1.246553	1.570862	1.411289
H	7.398161	-0.448299	-0.343006
H	7.955436	1.209085	-0.297610
H	1.839652	-0.360501	3.718182
H	0.338939	0.527424	3.543042
H	8.413271	-0.857519	1.924204
H	8.969096	0.812385	1.972549
H	9.625083	-0.299668	0.776380
H	0.113371	-1.127829	-1.681913
H	-2.038357	2.580101	-1.473771
H	-3.845121	-2.476430	0.607917
H	2.183622	0.104145	-2.143101
H	0.041676	3.806842	-1.948860
H	2.161297	2.573363	-2.286557

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	1.718950
S2	C13	1.818887
S2	C15	1.742865
O3	C16	1.364990
O3	C15	1.355822
O4	C15	1.194067
N5	C17	1.322663
N5	N6	1.311204
N6	C25	1.308692
C7	H27	1.095266
C7	C8	1.525988
C7	H26	1.094102
C7	C9	1.523739
C8	C10	1.524784
C8	H28	1.094957
C8	H29	1.096367
C9	H31	1.095227
C9	H30	1.094701
C9	C11	1.522311
C10	H33	1.096613
C10	H32	1.094853
C10	C12	1.524447
C11	H34	1.094773
C11	C13	1.519414
C11	H35	1.093698
C12	H36	1.094861
C12	C14	1.521503
C12	H37	1.094643
C13	H38	1.091814
C13	H39	1.089936
C14	H40	1.092210
C14	H42	1.091504
C14	H41	1.092334
C16	C21	1.366767
C16	C17	1.404271
C17	C18	1.475125
C18	C20	1.393640
C18	C19	1.394236
C19	H43	1.082662
C19	C22	1.387484
C20	H44	1.082472
C20	C23	1.385546
C21	H45	1.081692
C21	C25	1.390281
C22	C24	1.388042
C22	H46	1.082576
C23	C24	1.388691
C23	H47	1.082287
C24	H48	1.082427

Solvation input


CPCM Dielectric	-0.02512546Eh
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	-1856.33388010	Eh
Nuclear Repulsion	2445.37658387	Eh
Electronic Energy	-4301.71046397	Eh
One Electron Energy	-7402.75723549	Eh
Two Electron Energy	3101.04677152	Eh
Potential Energy	-3706.93404097	Eh
Kinetic Energy	1850.60016087	Eh
Virial Ratio	2.00309830
Dispersion correction	-0.025307013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.22863	-83.78251	2.44612
y	19.48499	-20.11216	-0.62717
z	13.42897	-11.84670	1.58227
μ [Debye]			7.57456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3338801	Eh
Final Single Point Energy	-1856.35918711
CPCM Dielectric	-0.02512546	Eh
Nuclear Repulsion	2445.37658387	Eh
Dispersion correction	-0.025307013	Eh

Report data

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