pyridate_CONF129_gas

Title:	pyridate_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375952
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_CONF129_gas
Cl	-5.910278	-3.013906	-1.224586
S	-0.166846	-0.221564	2.647949
O	-2.205510	-0.621426	1.222056
O	-0.332900	-1.497933	0.326795
N	-3.317463	-0.390141	-2.213739
N	-4.291794	-1.264736	-2.231790
C	4.237839	1.242866	0.053973
C	5.724555	1.039715	-0.224456
C	3.647741	0.253602	1.052784
C	6.626757	1.285821	0.979416
C	2.157973	0.479606	1.281348
C	8.109807	1.160131	0.653139
C	1.587433	-0.512291	2.281727
C	9.003110	1.396259	1.862401
C	-0.873281	-0.894862	1.197745
C	-2.906395	-0.840444	0.071738
C	-2.631018	-0.136526	-1.111288
C	-1.564608	0.878264	-1.211951
C	-0.684448	0.837755	-2.290221
C	-1.425148	1.881419	-0.255617
C	-3.926348	-1.751103	0.073608
C	0.332120	1.771810	-2.397159
C	-0.412972	2.821545	-0.372197
C	0.472423	2.764505	-1.436988
C	-4.601703	-1.905430	-1.132485
H	3.682501	1.164265	-0.885658
H	4.073130	2.264001	0.415025
H	6.026363	1.710939	-1.034414
H	5.888373	0.024414	-0.601459
H	4.174089	0.325968	2.009416
H	3.813504	-0.766586	0.690276
H	6.382718	0.584876	1.783671
H	6.427882	2.285763	1.381568
H	1.989071	1.496683	1.644805
H	1.622730	0.399563	0.332976
H	8.306782	0.165734	0.241264
H	8.369011	1.869573	-0.138473
H	1.707780	-1.542671	1.946361
H	2.086704	-0.425344	3.248964
H	8.856152	2.395954	2.274464
H	10.058453	1.298441	1.607221
H	8.789735	0.680421	2.657939
H	-0.796267	0.064800	-3.038283
H	-2.116807	1.950232	0.573787
H	-4.181364	-2.324119	0.953891
H	1.015862	1.726248	-3.234389
H	-0.318899	3.600379	0.372548
H	1.266977	3.494020	-1.521976

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	1.717431
S2	C15	1.747991
S2	C13	1.815526
O3	C15	1.360218
O3	C16	1.364712
O4	C15	1.189227
N5	C17	1.323225
N5	N6	1.309413
N6	C25	1.309582
C7	H27	1.095538
C7	H26	1.094296
C7	C8	1.526145
C7	C9	1.524625
C8	H29	1.095356
C8	C10	1.524416
C8	H28	1.094377
C9	C11	1.524050
C9	H31	1.095296
C9	H30	1.094269
C10	C12	1.523710
C10	H33	1.095975
C10	H32	1.094397
C11	H35	1.091926
C11	H34	1.093195
C11	C13	1.519912
C12	H37	1.094141
C12	C14	1.521861
C12	H36	1.094196
C13	H39	1.091961
C13	H38	1.090246
C14	H40	1.091230
C14	H41	1.090153
C14	H42	1.091253
C16	C17	1.403882
C16	C21	1.367336
C17	C18	1.475521
C18	C20	1.392962
C18	C19	1.392476
C19	C22	1.384668
C19	H43	1.081462
C20	C23	1.386336
C20	H44	1.082145
C21	C25	1.390892
C21	H45	1.080869
C22	C24	1.388185
C22	H46	1.081912
C23	C24	1.385986
C23	H47	1.081701
C24	H48	1.082003

Total SCF energy

	Value	Units
Total Energy	-1856.31012818	Eh
Nuclear Repulsion	2417.50951513	Eh
Electronic Energy	-4273.81964330	Eh
One Electron Energy	-7346.78190259	Eh
Two Electron Energy	3072.96225929	Eh
Potential Energy	-3706.96207204	Eh
Kinetic Energy	1850.65194386	Eh
Virial Ratio	2.00305740
Dispersion correction	-0.024672724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	89.57079	-88.10841	1.46239
y	25.44229	-24.93161	0.51068
z	12.27394	-10.83342	1.44052
μ [Debye]			5.37665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31012818	Eh
Final Single Point Energy	-1856.3348009
Nuclear Repulsion	2417.50951513	Eh
Dispersion correction	-0.024672724	Eh

Report data

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