pyridate_CONF74_gas

Title:	pyridate_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375841
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_CONF74_gas
Cl	-6.184900	-1.941737	-0.978645
S	0.568758	-1.275336	2.084214
O	-1.392285	-1.505372	0.525706
O	-1.375189	0.471593	1.609510
N	-3.252687	0.265776	-2.026198
N	-4.433851	-0.285943	-1.917925
C	3.874015	1.852396	0.909812
C	5.092083	1.383614	0.119249
C	3.131754	0.731778	1.627916
C	6.211399	0.804031	0.976480
C	1.843455	1.212505	2.280588
C	7.439988	0.400665	0.170390
C	1.124128	0.139166	3.082063
C	8.556318	-0.162564	1.038131
C	-0.880467	-0.587088	1.389807
C	-2.409123	-1.100906	-0.290144
C	-2.232816	-0.111475	-1.269960
C	-0.954386	0.584933	-1.506102
C	0.258064	-0.100149	-1.557273
C	-0.967164	1.961789	-1.717272
C	-3.633814	-1.698675	-0.172152
C	1.436476	0.585650	-1.807856
C	0.212331	2.644042	-1.958129
C	1.417806	1.957837	-2.005015
C	-4.617157	-1.244536	-1.044118
H	3.177161	2.351059	0.229854
H	4.182057	2.612369	1.636059
H	5.488122	2.226281	-0.456201
H	4.778077	0.637195	-0.619573
H	3.776377	0.281746	2.389723
H	2.901297	-0.062953	0.911609
H	5.848327	-0.069091	1.527495
H	6.501257	1.539856	1.735162
H	2.067290	2.033742	2.969519
H	1.169258	1.624021	1.525809
H	7.152092	-0.339477	-0.582427
H	7.810476	1.266888	-0.386105
H	1.788111	-0.300680	3.829109
H	0.260925	0.540886	3.611514
H	8.225311	-1.047955	1.583413
H	8.891678	0.568910	1.775202
H	9.422948	-0.449004	0.442113
H	0.290751	-1.174350	-1.432797
H	-1.908317	2.493526	-1.689002
H	-3.827178	-2.466379	0.563803
H	2.371518	0.043087	-1.855937
H	0.189900	3.714372	-2.113721
H	2.339555	2.489618	-2.201883

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	1.717031
S2	C13	1.817953
S2	C15	1.748182
O3	C16	1.364977
O3	C15	1.360836
O4	C15	1.189044
N5	C17	1.324519
N5	N6	1.308153
N6	C25	1.309977
C7	C9	1.523945
C7	H27	1.095392
C7	C8	1.525921
C7	H26	1.093898
C8	H28	1.094567
C8	C10	1.524346
C8	H29	1.096175
C9	C11	1.522102
C9	H31	1.094442
C9	H30	1.094723
C10	H33	1.095926
C10	H32	1.094432
C10	C12	1.523783
C11	H34	1.095061
C11	C13	1.520477
C11	H35	1.092510
C12	H36	1.094270
C12	C14	1.521970
C12	H37	1.094208
C13	H38	1.091978
C13	H39	1.089411
C14	H40	1.091245
C14	H41	1.091235
C14	H42	1.090107
C16	C21	1.367888
C16	C17	1.403602
C17	C18	1.474832
C18	C20	1.393014
C18	C19	1.393553
C19	H43	1.081883
C19	C22	1.386278
C20	H44	1.081347
C20	C23	1.383723
C21	H45	1.080920
C21	C25	1.390514
C22	C24	1.386404
C22	H46	1.082123
C23	C24	1.387892
C23	H47	1.081813
C24	H48	1.082206

Total SCF energy

	Value	Units
Total Energy	-1856.31009891	Eh
Nuclear Repulsion	2457.25843212	Eh
Electronic Energy	-4313.56853103	Eh
One Electron Energy	-7426.20848517	Eh
Two Electron Energy	3112.63995414	Eh
Potential Energy	-3706.96036104	Eh
Kinetic Energy	1850.65026213	Eh
Virial Ratio	2.00305830
Dispersion correction	-0.025806548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	84.38734	-82.63344	1.75390
y	19.82315	-20.04902	-0.22587
z	13.62916	-12.49711	1.13205
μ [Debye]			5.33699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31009891	Eh
Final Single Point Energy	-1856.33590546
Nuclear Repulsion	2457.25843212	Eh
Dispersion correction	-0.025806548	Eh

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