pyridate_CONF145_octanol

Title:	pyridate_CONF145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375798
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_CONF145_octanol
Cl	-5.299247	-1.229977	-2.463821
S	0.190442	-2.157193	-0.770836
O	-1.749184	-2.167795	0.994531
O	0.113583	-3.081146	1.707785
N	-2.750469	0.915094	-0.601334
N	-3.706605	0.496924	-1.393520
C	3.880882	0.622319	0.123992
C	4.083645	1.912888	-0.658512
C	3.008281	-0.384790	-0.611920
C	4.857622	2.972954	0.113227
C	2.775164	-1.659245	0.185921
C	5.056073	4.262396	-0.672565
C	1.918352	-2.683347	-0.537554
C	5.808576	5.327479	0.109680
C	-0.452029	-2.521586	0.819852
C	-2.381814	-1.286784	0.170402
C	-2.083387	0.087724	0.187556
C	-1.018080	0.690023	1.011337
C	-0.800639	0.311315	2.336253
C	-0.225910	1.694084	0.451899
C	-3.379705	-1.742607	-0.647182
C	0.205653	0.914059	3.077005
C	0.774821	2.294465	1.197184
C	0.997794	1.901584	2.510600
C	-4.019525	-0.774014	-1.411832
H	3.425003	0.851546	1.093103
H	4.854558	0.172537	0.346849
H	3.106716	2.318091	-0.945594
H	4.603578	1.691650	-1.597104
H	3.469601	-0.637869	-1.572533
H	2.046715	0.082975	-0.848535
H	5.834318	2.572334	0.406655
H	4.330316	3.196536	1.047899
H	3.735670	-2.140166	0.396764
H	2.334930	-1.421825	1.158066
H	5.593808	4.042162	-1.600164
H	4.080037	4.655051	-0.975350
H	2.285213	-2.853661	-1.551882
H	1.913036	-3.649372	-0.034353
H	5.277284	5.599838	1.024063
H	5.938649	6.238842	-0.476280
H	6.802714	4.980912	0.399626
H	-1.426911	-0.431398	2.811854
H	-0.387550	1.998281	-0.573992
H	-3.646042	-2.789948	-0.693936
H	0.363097	0.613067	4.104367
H	1.384394	3.069198	0.750450
H	1.784558	2.366739	3.090499

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	1.718218
S2	C13	1.821244
S2	C15	1.753807
O3	C16	1.362200
O3	C15	1.355836
O4	C15	1.192246
N5	N6	1.310199
N5	C17	1.323589
N6	C25	1.309022
C7	C8	1.522824
C7	H26	1.095238
C7	H27	1.095452
C7	C9	1.522257
C8	H28	1.095900
C8	C10	1.522617
C8	H29	1.095551
C9	H30	1.095282
C9	H31	1.095171
C9	C11	1.521555
C10	H33	1.096199
C10	H32	1.095688
C10	C12	1.522995
C11	C13	1.518660
C11	H35	1.093270
C11	H34	1.094674
C12	C14	1.520714
C12	H36	1.094578
C12	H37	1.094762
C13	H38	1.091996
C13	H39	1.089240
C14	H40	1.092038
C14	H42	1.092011
C14	H41	1.091261
C16	C17	1.406636
C16	C21	1.368212
C17	C18	1.475215
C18	C19	1.395028
C18	C20	1.395938
C19	C22	1.387313
C19	H43	1.081682
C20	H44	1.082181
C20	C23	1.384691
C21	H45	1.081686
C21	C25	1.390047
C22	H46	1.082062
C22	C24	1.386906
C23	C24	1.388933
C23	H47	1.082295
C24	H48	1.082428

Solvation input


CPCM Dielectric	-0.02495334Eh
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	-1856.32998277	Eh
Nuclear Repulsion	2507.75917834	Eh
Electronic Energy	-4364.08916111	Eh
One Electron Energy	-7527.16549770	Eh
Two Electron Energy	3163.07633659	Eh
Potential Energy	-3706.93226548	Eh
Kinetic Energy	1850.60228271	Eh
Virial Ratio	2.00309505
Dispersion correction	-0.026810448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	70.66468	-68.95051	1.71416
y	30.43129	-31.31945	-0.88815
z	8.64581	-8.67145	-0.02564
μ [Debye]			4.90760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32998277	Eh
Final Single Point Energy	-1856.35679322
CPCM Dielectric	-0.02495334	Eh
Nuclear Repulsion	2507.75917834	Eh
Dispersion correction	-0.026810448	Eh

Report data

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