pyridate_CONF176_gas

Title:	pyridate_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375933
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_CONF176_gas
Cl	-6.290958	-1.827795	-0.754019
S	0.548611	-1.327126	2.145672
O	-1.687133	-0.893339	1.077667
O	-0.358388	-2.196694	-0.194622
N	-3.245618	0.076780	-2.043969
N	-4.423825	-0.480616	-1.931306
C	4.347647	0.605371	0.134302
C	4.816866	1.980298	0.600581
C	3.430800	-0.112040	1.118079
C	5.679556	1.956639	1.857550
C	2.834683	-1.380394	0.525945
C	6.172857	3.331466	2.301828
C	2.012556	-2.196646	1.509812
C	7.133148	3.994957	1.322887
C	-0.537621	-1.563735	0.795782
C	-2.601064	-0.759754	0.071935
C	-2.333061	-0.016622	-1.088620
C	-1.051276	0.666801	-1.343893
C	-0.498226	0.605495	-2.621167
C	-0.396028	1.395978	-0.353471
C	-3.831827	-1.339516	0.212044
C	0.697821	1.244501	-2.897105
C	0.798760	2.039388	-0.635499
C	1.351893	1.960426	-1.904318
C	-4.717342	-1.146949	-0.842788
H	5.218691	-0.023226	-0.078822
H	3.817539	0.716877	-0.816088
H	3.942837	2.618433	0.777330
H	5.371295	2.450486	-0.216052
H	2.624383	0.563526	1.420028
H	3.980149	-0.362106	2.031151
H	6.541267	1.300399	1.691263
H	5.114820	1.508960	2.680030
H	2.228511	-1.137254	-0.350011
H	3.641064	-2.029147	0.167253
H	5.313147	3.986586	2.473547
H	6.668370	3.229298	3.270667
H	1.684392	-3.139934	1.074832
H	2.595104	-2.434962	2.402050
H	7.995028	3.355765	1.122225
H	7.510429	4.938173	1.719002
H	6.658704	4.215633	0.366507
H	-1.011259	0.051422	-3.395131
H	-0.824312	1.494287	0.634757
H	-4.093135	-1.923018	1.083396
H	1.119693	1.185485	-3.891478
H	1.294238	2.610849	0.138244
H	2.284806	2.464055	-2.121274

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	1.716886
S2	C15	1.748739
S2	C13	1.817558
O3	C15	1.360245
O3	C16	1.365508
O4	C15	1.188975
N5	C17	1.324453
N5	N6	1.308264
N6	C25	1.309589
C7	C9	1.524173
C7	H27	1.093933
C7	H26	1.095114
C7	C8	1.525781
C8	C10	1.524718
C8	H29	1.093324
C8	H28	1.096532
C9	H31	1.094540
C9	H30	1.094473
C9	C11	1.521414
C10	C12	1.526721
C10	H33	1.093534
C10	H32	1.095832
C11	H34	1.092639
C11	H35	1.095350
C11	C13	1.519919
C12	H37	1.092987
C12	H36	1.094427
C12	C14	1.523386
C13	H38	1.089354
C13	H39	1.091900
C14	H40	1.091636
C14	H41	1.090369
C14	H42	1.090164
C16	C17	1.403908
C16	C21	1.367674
C17	C18	1.474857
C18	C20	1.393551
C18	C19	1.393216
C19	C22	1.383835
C19	H43	1.081305
C20	C23	1.386014
C20	H44	1.081520
C21	C25	1.390644
C21	H45	1.080745
C22	C24	1.387799
C22	H46	1.081775
C23	C24	1.386396
C23	H47	1.082009
C24	H48	1.082145

Total SCF energy

	Value	Units
Total Energy	-1856.30886886	Eh
Nuclear Repulsion	2461.23437737	Eh
Electronic Energy	-4317.54324623	Eh
One Electron Energy	-7434.16084845	Eh
Two Electron Energy	3116.61760222	Eh
Potential Energy	-3706.96291823	Eh
Kinetic Energy	1850.65404937	Eh
Virial Ratio	2.00305558
Dispersion correction	-0.026014718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	82.32014	-80.60660	1.71354
y	26.56783	-26.66991	-0.10209
z	12.48149	-11.23002	1.25147
μ [Debye]			5.39963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30886886	Eh
Final Single Point Energy	-1856.33488358
Nuclear Repulsion	2461.23437737	Eh
Dispersion correction	-0.026014718	Eh

Report data

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