pyridate_CONF65_octanol

Title:	pyridate_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375650
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_CONF65_octanol
Cl	-6.326721	-2.233146	-0.469144
S	0.601175	-0.767173	1.844355
O	-1.461563	-1.311796	0.511029
O	-1.463723	0.802983	1.279368
N	-3.654902	-0.012611	-2.052699
N	-4.780208	-0.620199	-1.762505
C	4.239988	1.084086	1.613994
C	5.473137	0.611194	0.853182
C	3.008701	1.219123	0.725328
C	6.716319	0.512448	1.728468
C	1.770418	1.743611	1.443542
C	7.952184	0.032427	0.977031
C	1.201052	0.817066	2.507543
C	9.188680	-0.044745	1.860151
C	-0.927362	-0.258858	1.178105
C	-2.576408	-1.083699	-0.242678
C	-2.554722	-0.220788	-1.350319
C	-1.347039	0.512724	-1.774096
C	-0.125499	-0.139355	-1.934061
C	-1.433442	1.880458	-2.026624
C	-3.736785	-1.734965	0.069289
C	0.995256	0.573138	-2.335583
C	-0.308379	2.589782	-2.416307
C	0.908695	1.938221	-2.570079
C	-4.819665	-1.457411	-0.757523
H	4.451749	2.051308	2.083938
H	4.042988	0.385907	2.434418
H	5.669584	1.294787	0.019787
H	5.267746	-0.365618	0.401264
H	2.784676	0.255057	0.255953
H	3.238202	1.902776	-0.097513
H	6.518654	-0.164825	2.566996
H	6.923013	1.491748	2.174678
H	2.011785	2.688717	1.940976
H	0.992152	1.979233	0.713549
H	7.752611	-0.951800	0.541688
H	8.147340	0.702057	0.133586
H	1.953854	0.534390	3.244413
H	0.387424	1.286773	3.059880
H	9.439178	0.931818	2.279885
H	10.059749	-0.394781	1.303815
H	9.038188	-0.730492	2.696812
H	-0.045367	-1.207046	-1.773300
H	-2.378274	2.393814	-1.900246
H	-3.806672	-2.407356	0.913517
H	1.936979	0.056863	-2.468807
H	-0.382868	3.653903	-2.599104
H	1.786788	2.492760	-2.875635

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	1.719344
S2	C15	1.743186
S2	C13	1.819199
O3	C16	1.364911
O3	C15	1.356112
O4	C15	1.193919
N5	C17	1.321768
N5	N6	1.311369
N6	C25	1.308614
C7	C8	1.524178
C7	H26	1.095997
C7	C9	1.524477
C7	H27	1.095152
C8	H28	1.095645
C8	H29	1.095708
C8	C10	1.523607
C9	C11	1.524554
C9	H31	1.094130
C9	H30	1.095410
C10	H32	1.095856
C10	C12	1.523955
C10	H33	1.095835
C11	H34	1.094954
C11	H35	1.092751
C11	C13	1.521434
C12	H36	1.094557
C12	C14	1.521440
C12	H37	1.094481
C13	H39	1.089813
C13	H38	1.090685
C14	H41	1.091236
C14	H42	1.092199
C14	H40	1.092063
C16	C21	1.366728
C16	C17	1.404263
C17	C18	1.475169
C18	C20	1.393532
C18	C19	1.393899
C19	H43	1.082695
C19	C22	1.387429
C20	H44	1.082688
C20	C23	1.385915
C21	H45	1.081534
C21	C25	1.390426
C22	C24	1.387780
C22	H46	1.082188
C23	C24	1.389045
C23	H47	1.082274
C24	H48	1.082555

Solvation input


CPCM Dielectric	-0.02497229Eh
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	-1856.33390209	Eh
Nuclear Repulsion	2425.71964999	Eh
Electronic Energy	-4282.05355209	Eh
One Electron Energy	-7363.43317013	Eh
Two Electron Energy	3081.37961804	Eh
Potential Energy	-3706.93423529	Eh
Kinetic Energy	1850.60033320	Eh
Virial Ratio	2.00309822
Dispersion correction	-0.024898270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	88.85657	-86.27632	2.58024
y	19.77035	-20.00251	-0.23216
z	14.51809	-13.02087	1.49721
μ [Debye]			7.60554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33390209	Eh
Final Single Point Energy	-1856.35880036
CPCM Dielectric	-0.02497229	Eh
Nuclear Repulsion	2425.71964999	Eh
Dispersion correction	-0.024898270	Eh

Report data

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