pyridate_CONF655_water

Title:	pyridate_CONF655_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292332
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
pyridate_CONF655_water
Cl	-5.841758	-1.705291	-0.925293
S	0.824121	-1.727603	2.236944
O	-1.378638	-0.972353	1.316384
O	0.000157	-1.739561	-0.292128
N	-3.102795	0.936633	-1.224671
N	-4.193529	0.227628	-1.388342
C	5.188793	-0.142612	1.089115
C	5.115254	0.410658	-0.330859
C	3.870251	-0.674018	1.647075
C	4.186245	1.608907	-0.476446
C	3.236837	-1.746565	0.767827
C	4.161474	2.201956	-1.881911
C	2.222942	-2.616444	1.486980
C	3.568865	1.269532	-2.929799
C	-0.213053	-1.492916	0.858479
C	-2.318428	-0.587878	0.398966
C	-2.167973	0.585157	-0.355381
C	-1.005829	1.484864	-0.248516
C	-0.464195	2.036579	-1.409552
C	-0.479211	1.849960	0.990849
C	-3.449606	-1.338830	0.247306
C	0.585487	2.937185	-1.332848
C	0.570486	2.753644	1.061788
C	1.104091	3.299691	-0.096574
C	-4.371266	-0.854405	-0.673294
H	5.568418	0.634745	1.759356
H	5.926578	-0.950510	1.113348
H	4.812801	-0.385113	-1.017488
H	6.122689	0.703966	-0.643233
H	3.162300	0.145747	1.795567
H	4.061336	-1.089087	2.641743
H	4.494428	2.382534	0.234755
H	3.166222	1.329488	-0.193645
H	2.784132	-1.301390	-0.120538
H	4.013738	-2.427576	0.404979
H	3.585623	3.131290	-1.865844
H	5.177324	2.484383	-2.175823
H	1.822362	-3.397901	0.841551
H	2.687727	-3.116555	2.338743
H	2.558668	0.957459	-2.654202
H	4.165912	0.366071	-3.059430
H	3.506454	1.757389	-3.903505
H	-0.863663	1.756825	-2.375299
H	-0.905080	1.466887	1.908242
H	-3.612310	-2.249591	0.807371
H	0.999904	3.355560	-2.240578
H	0.964583	3.037151	2.028499
H	1.924012	4.003430	-0.037430

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	1.717515
S2	C13	1.819116
S2	C15	1.740969
O3	C16	1.368460
O3	C15	1.356190
O4	C15	1.195905
N5	C17	1.324044
N5	N6	1.311174
N6	C25	1.309076
C7	C9	1.527175
C7	C8	1.525727
C7	H26	1.094359
C7	H27	1.094355
C8	C10	1.523172
C8	H29	1.094775
C8	H28	1.093704
C9	C11	1.524679
C9	H31	1.094605
C9	H30	1.093279
C10	C12	1.525665
C10	H32	1.095118
C10	H33	1.094759
C11	C13	1.517186
C11	H35	1.094993
C11	H34	1.091932
C12	C14	1.522718
C12	H37	1.094578
C12	H36	1.093400
C13	H39	1.091621
C13	H38	1.089825
C14	H40	1.092630
C14	H42	1.090873
C14	H41	1.090647
C16	C17	1.402743
C16	C21	1.366197
C17	C18	1.473591
C18	C20	1.395223
C18	C19	1.394906
C19	C22	1.385210
C19	H43	1.081898
C20	C23	1.386918
C20	H44	1.081536
C21	C25	1.389831
C21	H45	1.081495
C22	C24	1.388789
C22	H46	1.082013
C23	C24	1.387337
C23	H47	1.081767
C24	H48	1.082135

Solvation input


CPCM Dielectric	-0.02931878Eh
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	-1856.32036971	Eh
Nuclear Repulsion	2527.70278422	Eh
Electronic Energy	-4384.02315393	Eh
One Electron Energy	-7567.68216939	Eh
Two Electron Energy	3183.65901546	Eh
Potential Energy	-3706.93444688	Eh
Kinetic Energy	1850.61407717	Eh
Virial Ratio	2.00308346
Dispersion correction	-0.027626838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	70.11213	-67.83748	2.27464
y	14.03055	-14.98214	-0.95158
z	-2.96189	4.95014	1.98825
μ [Debye]			8.05098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32036971	Eh
CPCM Dielectric	-0.02931878	Eh
Nuclear Repulsion	2527.70278422	Eh
Dispersion correction	-0.027626838	Eh

Report data

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