pyridate_CONF60_octanol

Title:	pyridate_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375654
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_CONF60_octanol
Cl	-5.305518	-1.013018	-1.528290
S	1.004898	-2.501306	1.922477
O	-1.110904	-1.337938	1.260361
O	0.378966	-1.398540	-0.420847
N	-2.653448	1.484912	-0.390383
N	-3.695442	0.921369	-0.948506
C	3.706998	-0.333608	-0.626389
C	3.517938	1.100189	-1.107588
C	3.514314	-0.460283	0.880969
C	3.708854	1.301572	-2.608374
C	3.683666	-1.874417	1.422440
C	2.699832	0.578937	-3.498620
C	2.573753	-2.852862	1.066121
C	1.256093	0.999059	-3.257711
C	0.082946	-1.655648	0.707036
C	-1.974482	-0.588413	0.510948
C	-1.790832	0.792956	0.338869
C	-0.659432	1.552611	0.902588
C	-0.083029	2.568157	0.137829
C	-0.178366	1.317044	2.191428
C	-3.057278	-1.194849	-0.060231
C	0.963606	3.320679	0.644640
C	0.868728	2.075264	2.694204
C	1.444770	3.074919	1.923620
C	-3.902371	-0.360189	-0.782251
H	4.713920	-0.676204	-0.890093
H	3.016369	-0.998083	-1.151573
H	4.226763	1.744876	-0.577293
H	2.525379	1.451074	-0.809600
H	2.531229	-0.068088	1.164159
H	4.239182	0.187538	1.382779
H	4.720186	0.987264	-2.886976
H	3.658785	2.373801	-2.825913
H	4.618397	-2.300508	1.043769
H	3.788558	-1.844103	2.509776
H	2.958242	0.777056	-4.542874
H	2.790670	-0.503773	-3.372778
H	2.381692	-2.910773	-0.005023
H	2.839075	-3.858694	1.393314
H	1.133109	2.078617	-3.371305
H	0.910718	0.732054	-2.257957
H	0.581820	0.517369	-3.967816
H	-0.450540	2.762433	-0.861255
H	-0.634742	0.570193	2.826684
H	-3.237308	-2.256678	0.039981
H	1.407262	4.097905	0.036071
H	1.229286	1.886263	3.696929
H	2.264514	3.661110	2.318446

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	1.718017
S2	C15	1.744256
S2	C13	1.821605
O3	C16	1.367178
O3	C15	1.353657
O4	C15	1.194091
N5	C17	1.324658
N5	N6	1.309517
N6	C25	1.308759
C7	C9	1.524894
C7	H27	1.092847
C7	H26	1.095812
C7	C8	1.524162
C8	H29	1.094116
C8	H28	1.095110
C8	C10	1.526225
C9	H30	1.095659
C9	C11	1.523695
C9	H31	1.094038
C10	H33	1.095219
C10	H32	1.095080
C10	C12	1.527372
C11	H35	1.092804
C11	H34	1.094837
C11	C13	1.521915
C12	H36	1.093843
C12	H37	1.093777
C12	C14	1.522801
C13	H39	1.090481
C13	H38	1.089766
C14	H40	1.092462
C14	H41	1.090910
C14	H42	1.091292
C16	C17	1.404108
C16	C21	1.366183
C17	C18	1.474761
C18	C19	1.395862
C18	C20	1.395717
C19	C22	1.385132
C19	H43	1.082117
C20	C23	1.387115
C20	H44	1.081488
C21	H45	1.081635
C21	C25	1.390019
C22	H46	1.082251
C22	C24	1.388419
C23	H47	1.082211
C23	C24	1.387420
C24	H48	1.082353

Solvation input


CPCM Dielectric	-0.02388992Eh
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	-1856.33092043	Eh
Nuclear Repulsion	2586.29474319	Eh
Electronic Energy	-4442.62566363	Eh
One Electron Energy	-7685.24211880	Eh
Two Electron Energy	3242.61645518	Eh
Potential Energy	-3706.92804422	Eh
Kinetic Energy	1850.59712379	Eh
Virial Ratio	2.00309835
Dispersion correction	-0.029369674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	56.41555	-54.34019	2.07536
y	9.57705	-11.15838	-1.58133
z	-8.88615	10.36399	1.47784
μ [Debye]			7.62190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33092043	Eh
Final Single Point Energy	-1856.3602901
CPCM Dielectric	-0.02388992	Eh
Nuclear Repulsion	2586.29474319	Eh
Dispersion correction	-0.029369674	Eh

Report data

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