pyridate_CONF12_water

Title:	pyridate_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375611
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_CONF12_water
Cl	-5.954807	-0.413047	0.897382
S	0.998274	-2.994664	0.228720
O	-1.268609	-1.968836	-0.113712
O	0.052395	-0.714201	1.208788
N	-2.948191	1.148226	-0.863593
N	-4.131743	0.936025	-0.336802
C	4.447176	-0.108077	1.986787
C	3.515232	1.100330	2.020996
C	4.529006	-0.825947	0.640993
C	3.885170	2.201849	1.035846
C	3.192017	-1.298653	0.076294
C	3.033735	3.454703	1.194791
C	2.513173	-2.321759	0.971996
C	3.444803	4.572708	0.249373
C	-0.111251	-1.688969	0.535325
C	-2.224238	-0.992360	-0.174588
C	-1.993748	0.232943	-0.818792
C	-0.705526	0.589751	-1.441789
C	-0.049406	-0.285125	-2.306451
C	-0.137892	1.832183	-1.164049
C	-3.451041	-1.236563	0.374908
C	1.162616	0.078570	-2.875885
C	1.072592	2.190574	-1.735487
C	1.728644	1.312820	-2.588933
C	-4.378306	-0.210214	0.246671
H	4.139917	-0.814869	2.763196
H	5.455713	0.212884	2.264937
H	3.527360	1.513558	3.034510
H	2.481559	0.784888	1.844699
H	5.198005	-1.686077	0.740305
H	4.995622	-0.170897	-0.099247
H	3.790981	1.837072	0.007104
H	4.941241	2.464600	1.166996
H	2.529675	-0.445491	-0.088285
H	3.360805	-1.747035	-0.905268
H	1.981587	3.200650	1.031031
H	3.100576	3.809351	2.227932
H	3.152196	-3.195503	1.117350
H	2.272379	-1.935683	1.962032
H	4.473720	4.888119	0.433770
H	2.807821	5.451021	0.362808
H	3.385170	4.256893	-0.794334
H	-0.489011	-1.240837	-2.561251
H	-0.636069	2.516158	-0.489444
H	-3.677433	-2.164517	0.882039
H	1.662554	-0.605037	-3.549139
H	1.504197	3.157363	-1.512750
H	2.675918	1.593129	-3.030802

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	1.717534
S2	C15	1.740658
S2	C13	1.816640
O3	C16	1.367640
O3	C15	1.356117
O4	C15	1.196037
N5	C17	1.323145
N5	N6	1.312758
N6	C25	1.309617
C7	C8	1.526413
C7	H26	1.093972
C7	H27	1.094317
C7	C9	1.527480
C8	H29	1.095018
C8	H28	1.094584
C8	C10	1.523391
C9	H30	1.094187
C9	H31	1.093058
C9	C11	1.526393
C10	H33	1.096141
C10	C12	1.523105
C10	H32	1.095556
C11	H35	1.092245
C11	H34	1.092551
C11	C13	1.519821
C12	H37	1.094360
C12	C14	1.520765
C12	H36	1.094703
C13	H38	1.092203
C13	H39	1.089591
C14	H40	1.091859
C14	H42	1.092071
C14	H41	1.090893
C16	C21	1.366245
C16	C17	1.403386
C17	C18	1.474772
C18	C20	1.393910
C18	C19	1.394110
C19	H43	1.082387
C19	C22	1.387633
C20	H44	1.082171
C20	C23	1.385733
C21	C25	1.389121
C21	H45	1.081450
C22	C24	1.387841
C22	H46	1.081909
C23	H47	1.081931
C23	C24	1.388966
C24	H48	1.082197

Solvation input


CPCM Dielectric	-0.02937488Eh
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	-1856.32224565	Eh
Nuclear Repulsion	2547.83974931	Eh
Electronic Energy	-4404.16199496	Eh
One Electron Energy	-7607.93734716	Eh
Two Electron Energy	3203.77535220	Eh
Potential Energy	-3706.93012076	Eh
Kinetic Energy	1850.60787511	Eh
Virial Ratio	2.00308783
Dispersion correction	-0.028819386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	66.70712	-64.29887	2.40826
y	20.91231	-22.92309	-2.01078
z	5.11037	-5.04520	0.06517
μ [Debye]			7.97622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32224565	Eh
Final Single Point Energy	-1856.35106504
CPCM Dielectric	-0.02937488	Eh
Nuclear Repulsion	2547.83974931	Eh
Dispersion correction	-0.028819386	Eh

Report data

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