pyridate_CONF20_water

Title:	pyridate_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375569
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_CONF20_water
Cl	-6.413542	-1.380695	-0.290788
S	0.901555	-2.869605	0.059165
O	-1.417419	-2.049839	-0.474941
O	-0.665085	-1.287926	1.505261
N	-3.411072	0.968610	-0.506412
N	-4.625788	0.476821	-0.425371
C	4.089323	0.962023	1.902395
C	4.820975	1.236871	0.594479
C	3.640944	-0.485542	2.083450
C	5.269810	2.686028	0.464310
C	2.604247	-0.919091	1.053841
C	5.998362	2.976413	-0.841117
C	2.084115	-2.319431	1.325792
C	6.452754	4.423216	-0.955239
C	-0.492473	-1.928520	0.510555
C	-2.495274	-1.209022	-0.442111
C	-2.346510	0.184499	-0.534475
C	-1.035475	0.852758	-0.646187
C	-0.096856	0.447289	-1.593891
C	-0.738597	1.921616	0.198034
C	-3.750577	-1.741467	-0.358882
C	1.117313	1.110954	-1.698558
C	0.479867	2.574595	0.096344
C	1.409627	2.172637	-0.854065
C	-4.791477	-0.820395	-0.370619
H	3.215449	1.619529	1.974077
H	4.742006	1.235878	2.736907
H	4.179371	0.987509	-0.256517
H	5.691986	0.576207	0.520987
H	3.219567	-0.603694	3.086132
H	4.509408	-1.150358	2.034756
H	5.920377	2.943463	1.307470
H	4.396982	3.343978	0.545087
H	1.776129	-0.205956	1.061744
H	3.031568	-0.891190	0.049604
H	6.864371	2.313115	-0.927781
H	5.343672	2.730818	-1.683084
H	2.889800	-3.054476	1.277924
H	1.621803	-2.412774	2.308729
H	5.605881	5.110307	-0.905473
H	6.970599	4.609125	-1.897145
H	7.137088	4.688442	-0.147064
H	-0.318136	-0.365355	-2.273696
H	-1.457302	2.235511	0.943722
H	-3.917993	-2.807156	-0.283773
H	1.836036	0.796255	-2.443454
H	0.703747	3.398745	0.760623
H	2.360016	2.685275	-0.933459

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	1.717965
S2	C13	1.818099
S2	C15	1.741467
O3	C16	1.367415
O3	C15	1.356999
O4	C15	1.195657
N5	C17	1.322464
N5	N6	1.312996
N6	C25	1.308900
C7	H26	1.095951
C7	H27	1.094259
C7	C9	1.526194
C7	C8	1.523647
C8	H28	1.094546
C8	H29	1.095691
C8	C10	1.522647
C9	H30	1.094025
C9	H31	1.094797
C9	C11	1.524074
C10	H32	1.095641
C10	H33	1.096016
C10	C12	1.522909
C11	C13	1.518370
C11	H35	1.091730
C11	H34	1.092888
C12	C14	1.520768
C12	H37	1.094461
C12	H36	1.094279
C13	H38	1.091655
C13	H39	1.090234
C14	H40	1.091680
C14	H41	1.090831
C14	H42	1.091698
C16	C17	1.404479
C16	C21	1.366093
C17	C18	1.475758
C18	C19	1.394114
C18	C20	1.394024
C19	C22	1.387665
C19	H43	1.082354
C20	C23	1.386137
C20	H44	1.082182
C21	H45	1.081371
C21	C25	1.389958
C22	C24	1.387727
C22	H46	1.081882
C23	H47	1.081948
C23	C24	1.388993
C24	H48	1.082747

Solvation input


CPCM Dielectric	-0.02947426Eh
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	-1856.32358093	Eh
Nuclear Repulsion	2477.59364887	Eh
Electronic Energy	-4333.91722980	Eh
One Electron Energy	-7467.15309194	Eh
Two Electron Energy	3133.23586214	Eh
Potential Energy	-3706.93339152	Eh
Kinetic Energy	1850.60981060	Eh
Virial Ratio	2.00308751
Dispersion correction	-0.026987705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	80.14028	-77.46241	2.67787
y	27.98498	-29.58257	-1.59760
z	6.77025	-6.84619	-0.07594
μ [Debye]			7.92824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32358093	Eh
Final Single Point Energy	-1856.35056863
CPCM Dielectric	-0.02947426	Eh
Nuclear Repulsion	2477.59364887	Eh
Dispersion correction	-0.026987705	Eh

Report data

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