pyridate_CONF349_octanol

Title:	pyridate_CONF349_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375711
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_CONF349_octanol
Cl	-5.736597	-2.268045	-1.908272
S	0.526794	-2.068980	2.007761
O	-1.685108	-1.445487	0.997358
O	-0.091930	-1.740076	-0.559311
N	-3.328589	0.657708	-1.436362
N	-4.301375	-0.122938	-1.842626
C	3.682597	1.024576	0.323643
C	5.030052	0.676047	-0.301309
C	2.685837	-0.129794	0.346604
C	5.911774	1.890793	-0.575285
C	3.114886	-1.285361	1.238857
C	6.358298	2.643124	0.672479
C	2.149668	-2.458859	1.280268
C	7.251770	3.831107	0.348952
C	-0.423862	-1.724683	0.587536
C	-2.565832	-1.018386	0.043880
C	-2.466673	0.264783	-0.513562
C	-1.411439	1.226223	-0.140622
C	-1.135240	1.515541	1.194461
C	-0.700613	1.881099	-1.144773
C	-3.574729	-1.845364	-0.361603
C	-0.167132	2.455335	1.517313
C	0.272753	2.811388	-0.816687
C	0.539148	3.103324	0.514365
C	-4.429133	-1.317116	-1.323310
H	3.239117	1.849471	-0.243582
H	3.820161	1.400724	1.342224
H	4.851711	0.152438	-1.246505
H	5.574890	-0.028586	0.334960
H	2.528176	-0.492089	-0.674036
H	1.721472	0.255959	0.690984
H	5.377699	2.578241	-1.240942
H	6.799952	1.567744	-1.127956
H	4.069292	-1.693457	0.893490
H	3.289727	-0.922535	2.256009
H	5.486784	2.993235	1.232295
H	6.888825	1.954939	1.338539
H	1.986236	-2.891889	0.293110
H	2.546065	-3.253274	1.914043
H	8.149444	3.521329	-0.190288
H	7.575750	4.348627	1.253376
H	6.731463	4.560319	-0.275605
H	-1.693988	1.037472	1.988549
H	-0.903619	1.656922	-2.183920
H	-3.690884	-2.845420	0.033085
H	0.030170	2.684394	2.556179
H	0.823995	3.310530	-1.602762
H	1.296276	3.833940	0.768312

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	1.719276
S2	C15	1.743366
S2	C13	1.820706
O3	C15	1.355229
O3	C16	1.366459
O4	C15	1.194016
N5	C17	1.322441
N5	N6	1.311782
N6	C25	1.308462
C7	H27	1.094495
C7	C9	1.525329
C7	C8	1.525671
C7	H26	1.094929
C8	H28	1.095156
C8	H29	1.094621
C8	C10	1.525813
C9	C11	1.521688
C9	H30	1.094450
C9	H31	1.094259
C10	H33	1.094836
C10	H32	1.095865
C10	C12	1.523910
C11	H35	1.093988
C11	H34	1.093943
C11	C13	1.520019
C12	H37	1.094849
C12	H36	1.093393
C12	C14	1.521271
C13	H38	1.090278
C13	H39	1.090824
C14	H40	1.092044
C14	H41	1.091225
C14	H42	1.092035
C16	C21	1.366083
C16	C17	1.402532
C17	C18	1.475456
C18	C20	1.393720
C18	C19	1.393714
C19	C22	1.387328
C19	H43	1.082278
C20	C23	1.385828
C20	H44	1.082263
C21	H45	1.081380
C21	C25	1.390659
C22	C24	1.387309
C22	H46	1.081961
C23	C24	1.388486
C23	H47	1.082093
C24	H48	1.082373

Solvation input


CPCM Dielectric	-0.02514672Eh
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	-1856.33230049	Eh
Nuclear Repulsion	2468.33978832	Eh
Electronic Energy	-4324.67208882	Eh
One Electron Energy	-7448.94222850	Eh
Two Electron Energy	3124.27013968	Eh
Potential Energy	-3706.94798443	Eh
Kinetic Energy	1850.61568393	Eh
Virial Ratio	2.00308903
Dispersion correction	-0.025945540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	79.54558	-77.44179	2.10379
y	27.15149	-28.07397	-0.92248
z	10.06265	-8.13139	1.93126
μ [Debye]			7.62822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33230049	Eh
Final Single Point Energy	-1856.35824603
CPCM Dielectric	-0.02514672	Eh
Nuclear Repulsion	2468.33978832	Eh
Dispersion correction	-0.025945540	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License