pyridate_CONF401_water

Title:	pyridate_CONF401_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375510
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_CONF401_water
Cl	-6.021673	-2.756295	-0.406410
S	-0.282272	1.210156	2.229750
O	-2.244497	0.294306	0.953075
O	-0.366061	-0.904735	0.627201
N	-3.227101	-0.966753	-2.293987
N	-4.263280	-1.708972	-1.979269
C	4.486229	1.538015	1.838557
C	5.979119	1.330867	1.601213
C	3.605294	0.929045	0.752870
C	6.420063	-0.127769	1.609390
C	2.130963	1.306916	0.856126
C	7.923893	-0.294415	1.433530
C	1.488089	0.808976	2.140758
C	8.363366	-1.750494	1.438554
C	-0.929333	0.017732	1.137958
C	-2.914947	-0.388840	-0.023060
C	-2.551690	-0.295481	-1.376492
C	-1.414544	0.515002	-1.849767
C	-1.264688	1.844010	-1.456836
C	-0.477187	-0.056957	-2.708074
C	-3.995709	-1.148786	0.324584
C	-0.186004	2.586717	-1.914388
C	0.603272	0.686736	-3.155307
C	0.752021	2.009710	-2.758738
C	-4.642151	-1.785061	-0.728527
H	4.282057	2.612075	1.897192
H	4.220867	1.125017	2.817086
H	6.537800	1.873050	2.370563
H	6.259045	1.787953	0.645756
H	3.693716	-0.161046	0.758316
H	3.969037	1.258140	-0.225493
H	5.907816	-0.680181	0.815492
H	6.110503	-0.594324	2.551420
H	2.020232	2.392839	0.796322
H	1.601991	0.890837	-0.003672
H	8.231003	0.176846	0.494822
H	8.444620	0.247990	2.228601
H	1.616330	-0.264797	2.282083
H	1.910464	1.299662	3.018701
H	7.887817	-2.310740	0.631220
H	8.098385	-2.240979	2.377184
H	9.442565	-1.845938	1.312298
H	-1.998262	2.312559	-0.813423
H	-0.583880	-1.090093	-3.012065
H	-4.317729	-1.252545	1.351750
H	-0.080255	3.619128	-1.608944
H	1.331249	0.231134	-3.813397
H	1.597080	2.588399	-3.107744

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	1.717596
S2	C13	1.817428
S2	C15	1.741428
O3	C16	1.367125
O3	C15	1.356588
O4	C15	1.195447
N5	C17	1.322340
N5	N6	1.312861
N6	C25	1.309079
C7	C8	1.525766
C7	H26	1.094865
C7	H27	1.094762
C7	C9	1.524994
C8	H28	1.094526
C8	H29	1.095529
C8	C10	1.523850
C9	H31	1.094444
C9	C11	1.525484
C9	H30	1.093685
C10	C12	1.523221
C10	H33	1.095866
C10	H32	1.094454
C11	H35	1.091873
C11	H34	1.093191
C11	C13	1.520365
C12	H37	1.094302
C12	C14	1.520963
C12	H36	1.094338
C13	H39	1.090852
C13	H38	1.090599
C14	H41	1.091704
C14	H40	1.091701
C14	H42	1.090743
C16	C21	1.366170
C16	C17	1.404439
C17	C18	1.474440
C18	C19	1.393956
C18	C20	1.393724
C19	H43	1.082427
C19	C22	1.387273
C20	H44	1.082203
C20	C23	1.385817
C21	H45	1.081449
C21	C25	1.389883
C22	H46	1.081828
C22	C24	1.387716
C23	H47	1.081946
C23	C24	1.389120
C24	H48	1.082040

Solvation input


CPCM Dielectric	-0.02956115Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.32222682	Eh
Nuclear Repulsion	2411.07357413	Eh
Electronic Energy	-4267.39580094	Eh
One Electron Energy	-7334.24005099	Eh
Two Electron Energy	3066.84425004	Eh
Potential Energy	-3706.93520350	Eh
Kinetic Energy	1850.61297669	Eh
Virial Ratio	2.00308506
Dispersion correction	-0.024372094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	88.94934	-87.17259	1.77674
y	14.94482	-13.29255	1.65227
z	13.27122	-11.26191	2.00931
μ [Debye]			8.00733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32222682	Eh
Final Single Point Energy	-1856.34659891
CPCM Dielectric	-0.02956115	Eh
Nuclear Repulsion	2411.07357413	Eh
Dispersion correction	-0.024372094	Eh

Report data

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