pyridate_CONF152_water

Title:	pyridate_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375594
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_CONF152_water
Cl	-5.238322	-0.976934	-2.518010
S	0.198770	-2.128329	-0.941013
O	-1.714363	-2.297968	0.838441
O	0.177747	-3.220565	1.469484
N	-2.705924	0.947846	-0.404824
N	-3.662130	0.622749	-1.242761
C	3.830588	0.712020	0.035878
C	3.931682	2.060510	-0.662179
C	2.940852	-0.269294	-0.712177
C	4.738194	3.087449	0.118915
C	2.763454	-1.588603	0.023584
C	4.853022	4.425832	-0.598147
C	1.945689	-2.604471	-0.754213
C	5.645404	5.456613	0.190152
C	-0.410260	-2.610607	0.627380
C	-2.346563	-1.329069	0.113153
C	-2.040771	0.033178	0.282050
C	-0.967743	0.522122	1.166774
C	-0.779366	0.004465	2.448530
C	-0.133301	1.545728	0.714871
C	-3.340735	-1.688323	-0.752891
C	0.240410	0.490282	3.253420
C	0.879052	2.031581	1.525606
C	1.074445	1.499081	2.793606
C	-3.972190	-0.638071	-1.408500
H	3.440658	0.855050	1.049016
H	4.831260	0.283515	0.154490
H	2.923343	2.452596	-0.835988
H	4.376590	1.923036	-1.653622
H	3.361765	-0.461734	-1.704559
H	1.961887	0.191753	-0.879558
H	5.741236	2.693227	0.315415
H	4.274795	3.240301	1.100229
H	3.742455	-2.040429	0.209702
H	2.314441	-1.413207	1.005512
H	5.321978	4.271799	-1.574722
H	3.849973	4.813350	-0.801623
H	2.309412	-2.695573	-1.779301
H	1.981837	-3.599124	-0.312621
H	5.181269	5.658280	1.157435
H	5.714623	6.404865	-0.344552
H	6.663752	5.112426	0.380651
H	-1.438825	-0.758152	2.839937
H	-0.268575	1.953334	-0.278261
H	-3.610922	-2.722194	-0.918745
H	0.376775	0.081195	4.245613
H	1.523807	2.821482	1.162553
H	1.872667	1.872807	3.421408

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	1.717245
S2	C13	1.820256
S2	C15	1.750247
O3	C16	1.365461
O3	C15	1.357562
O4	C15	1.194546
N5	C17	1.323194
N5	N6	1.312310
N6	C25	1.308921
C7	C8	1.521818
C7	H27	1.095002
C7	H26	1.094966
C7	C9	1.521247
C8	C10	1.521569
C8	H28	1.095759
C8	H29	1.095354
C9	H31	1.094967
C9	C11	1.520983
C9	H30	1.094999
C10	H33	1.095938
C10	H32	1.095498
C10	C12	1.522706
C11	H34	1.094180
C11	H35	1.093873
C11	C13	1.518452
C12	H36	1.094232
C12	H37	1.094386
C12	C14	1.520458
C13	H38	1.091512
C13	H39	1.088873
C14	H42	1.091690
C14	H40	1.091663
C14	H41	1.090817
C16	C17	1.406326
C16	C21	1.366555
C17	C18	1.474175
C18	C20	1.395808
C18	C19	1.395118
C19	H43	1.081513
C19	C22	1.387014
C20	H44	1.082013
C20	C23	1.384992
C21	H45	1.081387
C21	C25	1.389816
C22	H46	1.081848
C22	C24	1.387342
C23	C24	1.389086
C23	H47	1.082340
C24	H48	1.082111

Solvation input


CPCM Dielectric	-0.02960810Eh
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	-1856.31989938	Eh
Nuclear Repulsion	2515.06177720	Eh
Electronic Energy	-4371.38167658	Eh
One Electron Energy	-7541.74879480	Eh
Two Electron Energy	3170.36711822	Eh
Potential Energy	-3706.93913342	Eh
Kinetic Energy	1850.61923404	Eh
Virial Ratio	2.00308041
Dispersion correction	-0.027124590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	69.29044	-67.54261	1.74783
y	30.54845	-31.48228	-0.93383
z	8.94855	-9.15390	-0.20535
μ [Debye]			5.06393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31989938	Eh
Final Single Point Energy	-1856.34702397
CPCM Dielectric	-0.0296081	Eh
Nuclear Repulsion	2515.0617772	Eh
Dispersion correction	-0.027124590	Eh

Report data

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