pyridate_CONF110_octanol

Title:	pyridate_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375820
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_CONF110_octanol
Cl	-6.068734	-0.855320	0.497590
S	1.037721	-2.742695	0.753805
O	-1.170675	-1.920804	-0.072207
O	-0.198447	-0.448248	1.321293
N	-3.145336	0.871911	-1.246144
N	-4.326266	0.574911	-0.761446
C	3.248869	0.526746	0.223896
C	4.179110	1.214144	1.214972
C	3.631468	-0.909803	-0.116164
C	3.831932	2.683849	1.418407
C	3.656276	-1.880625	1.058511
C	4.777828	3.408628	2.367342
C	2.341593	-2.029587	1.809415
C	4.424468	4.877834	2.543685
C	-0.175005	-1.489983	0.737555
C	-2.227067	-1.082879	-0.289744
C	-2.097969	0.085787	-1.055831
C	-0.834099	0.520223	-1.678508
C	-0.452996	1.858396	-1.585877
C	-0.044407	-0.368156	-2.406942
C	-3.450696	-1.412018	0.221763
C	0.703094	2.299471	-2.208685
C	1.107731	0.080681	-3.035681
C	1.483947	1.412760	-2.938349
C	-4.481140	-0.526358	-0.072168
H	3.242151	1.102006	-0.706360
H	2.221187	0.567310	0.597472
H	5.212076	1.129629	0.858124
H	4.149816	0.702106	2.182533
H	4.623386	-0.914841	-0.577879
H	2.946298	-1.287372	-0.881426
H	2.806469	2.765656	1.795907
H	3.836469	3.192868	0.447882
H	3.983460	-2.862606	0.706703
H	4.403259	-1.568864	1.793982
H	4.769780	2.910836	3.342087
H	5.802574	3.322600	1.992403
H	2.459262	-2.711803	2.651007
H	1.980285	-1.083430	2.211376
H	5.114638	5.379608	3.223786
H	3.418074	4.999505	2.949747
H	4.458823	5.410672	1.590964
H	-1.059621	2.552621	-1.018621
H	-0.339362	-1.403395	-2.520266
H	-3.601762	-2.300437	0.819730
H	0.994708	3.338323	-2.124930
H	1.706817	-0.612911	-3.611114
H	2.384143	1.759085	-3.429496

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	1.718515
S2	C13	1.822887
S2	C15	1.743633
O3	C16	1.365798
O3	C15	1.353765
O4	C15	1.194367
N5	C17	1.323324
N5	N6	1.310625
N6	C25	1.308390
C7	C8	1.523186
C7	C9	1.525023
C7	H26	1.093776
C7	H27	1.094228
C8	C10	1.523795
C8	H29	1.095087
C8	H28	1.096130
C9	H30	1.094124
C9	H31	1.094368
C9	C11	1.524130
C10	H33	1.095920
C10	H32	1.095798
C10	C12	1.523319
C11	C13	1.521328
C11	H34	1.093209
C11	H35	1.093662
C12	H37	1.094570
C12	H36	1.094527
C12	C14	1.521357
C13	H38	1.089744
C13	H39	1.089646
C14	H41	1.092025
C14	H40	1.091169
C14	H42	1.092142
C16	C21	1.366470
C16	C17	1.403330
C17	C18	1.474391
C18	C20	1.394076
C18	C19	1.394463
C19	H43	1.082461
C19	C22	1.385273
C20	C23	1.387152
C20	H44	1.082387
C21	C25	1.390181
C21	H45	1.081515
C22	H46	1.082251
C22	C24	1.388667
C23	C24	1.387605
C23	H47	1.082172
C24	H48	1.082367

Solvation input


CPCM Dielectric	-0.02464559Eh
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	-1856.33129322	Eh
Nuclear Repulsion	2498.67456942	Eh
Electronic Energy	-4355.00586264	Eh
One Electron Energy	-7509.65574314	Eh
Two Electron Energy	3154.64988050	Eh
Potential Energy	-3706.94709519	Eh
Kinetic Energy	1850.61580197	Eh
Virial Ratio	2.00308843
Dispersion correction	-0.026292686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	69.87566	-67.40099	2.47467
y	24.07862	-25.79124	-1.71262
z	10.82388	-10.30994	0.51394
μ [Debye]			7.76027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33129322	Eh
Final Single Point Energy	-1856.35758591
CPCM Dielectric	-0.02464559	Eh
Nuclear Repulsion	2498.67456942	Eh
Dispersion correction	-0.026292686	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License