pyridate_CONF44_octanol

Title:	pyridate_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375683
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_CONF44_octanol
Cl	-6.313920	-1.933683	-0.756516
S	0.895190	-2.126379	1.072933
O	-1.313489	-1.800102	-0.082705
O	-1.129668	-0.563832	1.787747
N	-3.627594	0.745648	-1.189184
N	-4.768275	0.099080	-1.139945
C	3.700619	1.666373	1.223932
C	4.764872	1.894949	0.155993
C	3.231330	0.221747	1.350642
C	6.099041	1.215587	0.441331
C	2.079997	0.085876	2.336096
C	7.173781	1.557478	-0.582895
C	1.599445	-1.338217	2.553574
C	8.513236	0.904125	-0.280763
C	-0.661459	-1.345587	1.015714
C	-2.475445	-1.172712	-0.428758
C	-2.485647	0.160762	-0.867357
C	-1.266400	0.983732	-0.978297
C	-0.120492	0.494917	-1.604365
C	-1.271236	2.284698	-0.477780
C	-3.651051	-1.867036	-0.378953
C	1.003080	1.299412	-1.727521
C	-0.144062	3.082109	-0.597436
C	0.994941	2.592230	-1.223338
C	-4.780830	-1.156334	-0.769173
H	2.833681	2.295742	0.998851
H	4.078613	2.012944	2.192341
H	4.932730	2.972354	0.054395
H	4.383702	1.557954	-0.815223
H	4.057160	-0.421409	1.670176
H	2.920856	-0.142254	0.365188
H	5.970273	0.128809	0.474072
H	6.445628	1.508662	1.439201
H	2.393869	0.461056	3.315610
H	1.246521	0.719533	2.023477
H	6.835963	1.254437	-1.579088
H	7.300450	2.644001	-0.625658
H	2.429184	-1.991824	2.831794
H	0.864610	-1.402357	3.356182
H	8.897615	1.215622	0.692865
H	9.265487	1.165873	-1.026804
H	8.432873	-0.184982	-0.266679
H	-0.106242	-0.499746	-2.030692
H	-2.155134	2.670536	0.013818
H	-3.696700	-2.895980	-0.048621
H	1.882440	0.916413	-2.229043
H	-0.155599	4.089656	-0.202453
H	1.872039	3.218981	-1.321836

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	1.718952
S2	C13	1.819195
S2	C15	1.742431
O3	C16	1.365105
O3	C15	1.355821
O4	C15	1.194318
N5	N6	1.312108
N5	C17	1.322765
N6	C25	1.309081
C7	C8	1.524918
C7	H27	1.095813
C7	H26	1.094691
C7	C9	1.524215
C8	C10	1.524125
C8	H28	1.095126
C8	H29	1.096411
C9	H30	1.094416
C9	C11	1.521561
C9	H31	1.095450
C10	H33	1.096248
C10	C12	1.523481
C10	H32	1.094870
C11	H34	1.094862
C11	C13	1.518640
C11	H35	1.092673
C12	H36	1.094694
C12	H37	1.094717
C12	C14	1.520623
C13	H39	1.090081
C13	H38	1.092280
C14	H42	1.092159
C14	H41	1.091316
C14	H40	1.092121
C16	C21	1.366241
C16	C17	1.403790
C17	C18	1.475178
C18	C19	1.394276
C18	C20	1.393934
C19	C22	1.387369
C19	H43	1.082272
C20	H44	1.082504
C20	C23	1.385894
C21	H45	1.081632
C21	C25	1.390600
C22	C24	1.387676
C22	H46	1.082352
C23	H47	1.082264
C23	C24	1.388907
C24	H48	1.082506

Solvation input


CPCM Dielectric	-0.02488758Eh
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	-1856.33386633	Eh
Nuclear Repulsion	2457.94710568	Eh
Electronic Energy	-4314.28097201	Eh
One Electron Energy	-7427.92290725	Eh
Two Electron Energy	3113.64193524	Eh
Potential Energy	-3706.93885063	Eh
Kinetic Energy	1850.60498430	Eh
Virial Ratio	2.00309568
Dispersion correction	-0.025818069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	84.41954	-81.77265	2.64690
y	22.73000	-23.81319	-1.08320
z	9.62424	-8.81461	0.80964
μ [Debye]			7.55513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33386633	Eh
Final Single Point Energy	-1856.3596844
CPCM Dielectric	-0.02488758	Eh
Nuclear Repulsion	2457.94710568	Eh
Dispersion correction	-0.025818069	Eh

Report data

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