pyridate_CONF199_gas

Title:	pyridate_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375922
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_CONF199_gas
Cl	-6.409735	-1.749377	-0.254005
S	0.513046	0.037164	1.932078
O	-1.562702	-0.865228	0.826200
O	-1.352594	1.365957	0.588963
N	-3.365093	-0.705696	-2.309336
N	-4.576882	-1.024679	-1.929793
C	4.325272	1.367591	1.233618
C	5.539356	0.527370	0.852840
C	3.154759	1.166541	0.278461
C	6.782548	0.793524	1.696172
C	1.935708	2.029031	0.580761
C	6.637737	0.440221	3.171944
C	1.230332	1.706960	1.890730
C	7.930956	0.637463	3.950061
C	-0.939269	0.330676	1.003018
C	-2.573211	-0.918559	-0.089755
C	-2.357128	-0.661566	-1.452960
C	-1.037696	-0.303265	-2.006875
C	-0.941099	0.766683	-2.892530
C	0.108494	-1.024037	-1.680133
C	-3.830156	-1.265990	0.322084
C	0.285965	1.123540	-3.424760
C	1.333574	-0.671188	-2.224663
C	1.426762	0.406704	-3.091077
C	-4.802058	-1.312781	-0.672352
H	4.606570	2.426938	1.244358
H	4.021102	1.125779	2.256465
H	5.781293	0.715099	-0.198119
H	5.277918	-0.534585	0.914730
H	2.861981	0.111887	0.266321
H	3.484392	1.391426	-0.739983
H	7.064886	1.848057	1.602512
H	7.618734	0.223583	1.278994
H	2.236677	3.081110	0.624358
H	1.219087	1.954684	-0.239439
H	5.849882	1.045853	3.627561
H	6.310013	-0.600152	3.263625
H	1.916338	1.732331	2.738596
H	0.435530	2.421432	2.101258
H	8.265781	1.675164	3.904200
H	8.733900	0.017830	3.547323
H	7.811193	0.377302	5.001889
H	-1.831889	1.321119	-3.154299
H	0.049962	-1.880069	-1.020871
H	-4.055947	-1.476622	1.357988
H	0.351339	1.962374	-4.104802
H	2.216217	-1.243495	-1.972564
H	2.384867	0.683583	-3.510976

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	1.717631
S2	C13	1.817808
S2	C15	1.748863
O3	C16	1.364898
O3	C15	1.360191
O4	C15	1.189153
N5	C17	1.323375
N5	N6	1.309288
N6	C25	1.309528
C7	H26	1.096111
C7	C9	1.524089
C7	H27	1.094170
C7	C8	1.524783
C8	H28	1.094665
C8	H29	1.095413
C8	C10	1.525639
C9	H31	1.093828
C9	C11	1.523601
C9	H30	1.094606
C10	H32	1.095686
C10	H33	1.094567
C10	C12	1.524367
C11	H34	1.095150
C11	H35	1.091696
C11	C13	1.522269
C12	H37	1.094616
C12	C14	1.522099
C12	H36	1.093203
C13	H38	1.090928
C13	H39	1.089267
C14	H42	1.090123
C14	H41	1.091266
C14	H40	1.091345
C16	C21	1.367564
C16	C17	1.403946
C17	C18	1.475162
C18	C19	1.392302
C18	C20	1.392847
C19	C22	1.384306
C19	H43	1.081401
C20	H44	1.082055
C20	C23	1.386303
C21	C25	1.391289
C21	H45	1.080946
C22	H46	1.081838
C22	C24	1.388026
C23	C24	1.386077
C23	H47	1.081734
C24	H48	1.082101

Total SCF energy

	Value	Units
Total Energy	-1856.30852682	Eh
Nuclear Repulsion	2443.55172049	Eh
Electronic Energy	-4299.86024731	Eh
One Electron Energy	-7398.79859100	Eh
Two Electron Energy	3098.93834369	Eh
Potential Energy	-3706.95897128	Eh
Kinetic Energy	1850.65044446	Eh
Virial Ratio	2.00305735
Dispersion correction	-0.025523511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	85.71628	-83.89934	1.81694
y	19.41833	-19.11817	0.30016
z	17.67246	-16.57988	1.09258
μ [Debye]			5.44270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30852682	Eh
Final Single Point Energy	-1856.33405033
Nuclear Repulsion	2443.55172049	Eh
Dispersion correction	-0.025523511	Eh

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