pyridate_CONF206_octanol

Title:	pyridate_CONF206_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375764
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_CONF206_octanol
Cl	-6.347382	-1.389009	0.106858
S	0.860287	-0.714400	1.817544
O	-1.468386	-0.397680	0.918962
O	-0.358482	-2.055949	-0.122599
N	-3.441297	-0.288324	-2.110228
N	-4.617465	-0.660088	-1.664995
C	4.945684	-0.074454	1.041105
C	5.701820	1.218081	1.336089
C	3.671708	0.113817	0.222742
C	5.007404	2.138768	2.333645
C	2.910641	-1.185758	-0.020230
C	5.845426	3.358343	2.697632
C	2.225793	-1.753878	1.214103
C	5.176355	4.257621	3.726004
C	-0.389116	-1.188594	0.697401
C	-2.521778	-0.494981	0.057240
C	-2.398057	-0.179287	-1.305315
C	-1.128334	0.250549	-1.921131
C	-0.692550	-0.378365	-3.085812
C	-0.362268	1.273174	-1.364419
C	-3.740917	-0.878220	0.542041
C	0.501078	0.001047	-3.678432
C	0.828264	1.655232	-1.966423
C	1.264268	1.018298	-3.119997
C	-4.768228	-0.927814	-0.393130
H	4.719871	-0.570546	1.991163
H	5.605267	-0.758397	0.497507
H	5.884217	1.759339	0.400848
H	6.690172	0.961638	1.730940
H	3.937913	0.547753	-0.745642
H	3.008632	0.841914	0.700952
H	4.781277	1.573276	3.245024
H	4.042459	2.470966	1.937239
H	2.171545	-1.046536	-0.812505
H	3.602746	-1.950752	-0.387358
H	6.815324	3.026913	3.082037
H	6.061052	3.934988	1.792567
H	1.839706	-2.758613	1.042492
H	2.909830	-1.825090	2.060975
H	4.221713	4.641779	3.360207
H	5.800385	5.117688	3.974658
H	4.977855	3.719086	4.655214
H	-1.280669	-1.177302	-3.519160
H	-0.698465	1.791957	-0.475446
H	-3.888757	-1.135680	1.582106
H	0.836154	-0.500169	-4.577302
H	1.413551	2.455510	-1.532782
H	2.196065	1.314633	-3.584291

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	1.719423
S2	C15	1.743728
S2	C13	1.819138
O3	C16	1.364429
O3	C15	1.356266
O4	C15	1.194003
N5	C17	1.322166
N5	N6	1.311416
N6	C25	1.308452
C7	C8	1.526238
C7	H26	1.095312
C7	C9	1.525837
C7	H27	1.094681
C8	C10	1.524794
C8	H28	1.095858
C8	H29	1.094765
C9	H31	1.094751
C9	H30	1.094044
C9	C11	1.525501
C10	C12	1.523854
C10	H33	1.094811
C10	H32	1.096142
C11	H35	1.094992
C11	C13	1.521629
C11	H34	1.092403
C12	H36	1.094676
C12	H37	1.094603
C12	C14	1.521153
C13	H39	1.090949
C13	H38	1.089957
C14	H42	1.092178
C14	H41	1.091310
C14	H40	1.092120
C16	C17	1.404110
C16	C21	1.366823
C17	C18	1.475190
C18	C20	1.393753
C18	C19	1.393529
C19	C22	1.385604
C19	H43	1.082578
C20	H44	1.082791
C20	C23	1.387712
C21	H45	1.081609
C21	C25	1.390098
C22	C24	1.388923
C22	H46	1.082340
C23	C24	1.387990
C23	H47	1.082151
C24	H48	1.082418

Solvation input


CPCM Dielectric	-0.02516615Eh
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	-1856.33223718	Eh
Nuclear Repulsion	2449.93586323	Eh
Electronic Energy	-4306.26810041	Eh
One Electron Energy	-7411.84493772	Eh
Two Electron Energy	3105.57683732	Eh
Potential Energy	-3706.93123342	Eh
Kinetic Energy	1850.59899624	Eh
Virial Ratio	2.00309805
Dispersion correction	-0.025068629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	79.29472	-76.75819	2.53654
y	23.06728	-22.87848	0.18881
z	15.06058	-13.42196	1.63862
μ [Debye]			7.69067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33223718	Eh
Final Single Point Energy	-1856.35730581
CPCM Dielectric	-0.02516615	Eh
Nuclear Repulsion	2449.93586323	Eh
Dispersion correction	-0.025068629	Eh

Report data

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