pyridate_CONF10_water

Title:	pyridate_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375619
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_CONF10_water
Cl	-5.936598	-0.388487	0.925623
S	1.003600	-2.997665	0.212464
O	-1.266962	-1.973830	-0.121276
O	0.056942	-0.720677	1.198850
N	-2.937279	1.148080	-0.869636
N	-4.117426	0.944419	-0.331698
C	4.430775	-0.103592	1.991497
C	3.483288	1.092403	2.033465
C	4.523144	-0.811687	0.641120
C	3.840406	2.207946	1.059492
C	3.192259	-1.292782	0.068996
C	2.958466	3.439858	1.215812
C	2.517298	-2.324234	0.958006
C	3.363774	4.579263	0.293709
C	-0.107373	-1.694454	0.524099
C	-2.219569	-0.993800	-0.178197
C	-1.987585	0.227859	-0.828639
C	-0.701529	0.574050	-1.462075
C	-0.059694	-0.308139	-2.330019
C	-0.120953	1.811911	-1.190717
C	-3.442594	-1.229090	0.383250
C	1.150757	0.043943	-2.909851
C	1.088094	2.158622	-1.772472
C	1.729494	1.273784	-2.629775
C	-4.365102	-0.197808	0.259106
H	4.131414	-0.819373	2.762735
H	5.434903	0.227954	2.273142
H	3.487032	1.496782	3.050573
H	2.454448	0.764879	1.851650
H	5.200004	-1.666037	0.736765
H	4.985754	-0.147426	-0.093431
H	3.766611	1.847660	0.027530
H	4.888635	2.493319	1.205105
H	2.524534	-0.443905	-0.095502
H	3.368574	-1.736268	-0.913484
H	1.915990	3.164445	1.026706
H	2.995469	3.782870	2.254387
H	3.159472	-3.196717	1.097134
H	2.275935	-1.945562	1.950777
H	2.700375	5.438755	0.399528
H	3.340098	4.274129	-0.754557
H	4.378548	4.919888	0.508693
H	-0.509527	-1.260471	-2.579366
H	-0.607678	2.501337	-0.513405
H	-3.669439	-2.153709	0.896276
H	1.639301	-0.645039	-3.585944
H	1.530076	3.121879	-1.554890
H	2.675464	1.545131	-3.079944

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	1.717616
S2	C15	1.740614
S2	C13	1.816762
O3	C16	1.367903
O3	C15	1.356173
O4	C15	1.196048
N5	C17	1.323029
N5	N6	1.312860
N6	C25	1.309609
C7	C8	1.526400
C7	H26	1.093969
C7	H27	1.094312
C7	C9	1.527563
C8	H29	1.094916
C8	H28	1.094552
C8	C10	1.523349
C9	H30	1.094167
C9	H31	1.093076
C9	C11	1.526445
C10	H33	1.096095
C10	C12	1.523109
C10	H32	1.095535
C11	H35	1.092261
C11	H34	1.092478
C11	C13	1.519804
C12	H37	1.094379
C12	C14	1.520787
C12	H36	1.094701
C13	H38	1.092232
C13	H39	1.089607
C14	H42	1.091792
C14	H41	1.092030
C14	H40	1.090881
C16	C21	1.366153
C16	C17	1.403332
C17	C18	1.474798
C18	C20	1.393917
C18	C19	1.394108
C19	H43	1.082340
C19	C22	1.387573
C20	H44	1.082110
C20	C23	1.385800
C21	C25	1.389236
C21	H45	1.081469
C22	C24	1.387764
C22	H46	1.081884
C23	H47	1.081921
C23	C24	1.388993
C24	H48	1.082192

Solvation input


CPCM Dielectric	-0.02935416Eh
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	-1856.32231490	Eh
Nuclear Repulsion	2549.68124755	Eh
Electronic Energy	-4406.00356244	Eh
One Electron Energy	-7611.63163845	Eh
Two Electron Energy	3205.62807600	Eh
Potential Energy	-3706.93025398	Eh
Kinetic Energy	1850.60793908	Eh
Virial Ratio	2.00308784
Dispersion correction	-0.028852030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	66.24021	-63.84006	2.40016
y	20.83254	-22.85066	-2.01811
z	5.18272	-5.12324	0.05948
μ [Debye]			7.97212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3223149	Eh
Final Single Point Energy	-1856.35116693
CPCM Dielectric	-0.02935416	Eh
Nuclear Repulsion	2549.68124755	Eh
Dispersion correction	-0.028852030	Eh

Report data

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