pyridate_CONF183_gas

Title:	pyridate_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375928
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_CONF183_gas
Cl	-6.219636	-0.536772	0.690668
S	0.841386	-2.917779	0.560105
O	-1.470426	-2.082703	-0.004281
O	-0.220610	-0.536216	1.056131
N	-3.240190	0.806516	-1.281575
N	-4.416403	0.656687	-0.727370
C	3.789512	0.856083	1.199800
C	5.005166	1.715981	1.522722
C	4.145249	-0.380729	0.382824
C	4.657270	3.007248	2.250600
C	2.937457	-1.209641	-0.046111
C	5.874937	3.870285	2.557754
C	2.302115	-1.981519	1.100828
C	5.517257	5.180110	3.244514
C	-0.337798	-1.625654	0.593995
C	-2.458130	-1.172737	-0.248631
C	-2.265283	-0.069265	-1.094395
C	-0.995400	0.202640	-1.794272
C	-0.321893	-0.796735	-2.492327
C	-0.471531	1.492555	-1.774170
C	-3.686073	-1.353837	0.326173
C	0.860881	-0.508388	-3.155739
C	0.715734	1.773937	-2.427919
C	1.385725	0.774100	-3.119471
C	-4.643043	-0.390075	0.026486
H	3.057879	1.450375	0.642209
H	3.291945	0.570882	2.132042
H	5.531310	1.959050	0.592895
H	5.714033	1.136122	2.123776
H	4.852728	-1.006278	0.938595
H	4.676789	-0.062278	-0.518711
H	4.131827	2.773642	3.182750
H	3.949113	3.583229	1.645079
H	2.194360	-0.552765	-0.504431
H	3.233855	-1.921357	-0.820152
H	6.571408	3.305023	3.184317
H	6.411848	4.080758	1.627746
H	2.989192	-2.731146	1.498233
H	2.007123	-1.338874	1.929384
H	4.852822	5.782963	2.623322
H	6.403929	5.778804	3.453792
H	5.007140	5.004669	4.192869
H	-0.726547	-1.799021	-2.544751
H	-0.997050	2.270174	-1.236952
H	-3.893115	-2.185693	0.984611
H	1.371139	-1.289724	-3.702865
H	1.118261	2.777747	-2.399902
H	2.311826	0.996485	-3.633026

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	1.717062
S2	C13	1.817331
S2	C15	1.749632
O3	C16	1.365029
O3	C15	1.360027
O4	C15	1.189192
N5	C17	1.323810
N5	N6	1.308843
N6	C25	1.309723
C7	C8	1.523653
C7	H26	1.095161
C7	H27	1.094526
C7	C9	1.524370
C8	H28	1.095668
C8	C10	1.522566
C8	H29	1.095443
C9	H31	1.093943
C9	C11	1.526382
C9	H30	1.095773
C10	H33	1.095398
C10	C12	1.523775
C10	H32	1.095247
C11	C13	1.521487
C11	H35	1.092488
C11	H34	1.092582
C12	H37	1.094298
C12	C14	1.521583
C12	H36	1.094155
C13	H38	1.091763
C13	H39	1.089274
C14	H40	1.091231
C14	H41	1.090146
C14	H42	1.091044
C16	C21	1.367860
C16	C17	1.403623
C17	C18	1.475250
C18	C20	1.392381
C18	C19	1.392711
C19	H43	1.082160
C19	C22	1.386439
C20	H44	1.081418
C20	C23	1.384255
C21	H45	1.080922
C21	C25	1.390842
C22	C24	1.386201
C22	H46	1.081756
C23	H47	1.081872
C23	C24	1.388094
C24	H48	1.082061

Total SCF energy

	Value	Units
Total Energy	-1856.30961461	Eh
Nuclear Repulsion	2439.75397601	Eh
Electronic Energy	-4296.06359063	Eh
One Electron Energy	-7391.34474626	Eh
Two Electron Energy	3095.28115564	Eh
Potential Energy	-3706.96176012	Eh
Kinetic Energy	1850.65214551	Eh
Virial Ratio	2.00305701
Dispersion correction	-0.024546611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.14047	-75.35289	1.78758
y	27.18663	-28.20080	-1.01417
z	12.89964	-12.68115	0.21850
μ [Debye]			5.25343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30961461	Eh
Final Single Point Energy	-1856.33416123
Nuclear Repulsion	2439.75397601	Eh
Dispersion correction	-0.024546611	Eh

Report data

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