pyridate_CONF144_water

Title:	pyridate_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375598
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_CONF144_water
Cl	-6.366432	-1.340415	-0.075561
S	0.868322	-2.911253	0.263663
O	-1.379585	-1.988575	-0.354593
O	-0.505676	-0.977503	1.460287
N	-3.406616	0.996415	-0.667622
N	-4.610171	0.507340	-0.485323
C	4.811795	0.434139	1.495527
C	4.066304	1.748302	1.293513
C	3.930513	-0.702478	2.006676
C	4.946274	2.898635	0.812998
C	2.852588	-1.113356	1.009335
C	5.536219	2.699340	-0.579078
C	2.107949	-2.354292	1.469300
C	6.336851	3.903310	-1.052874
C	-0.421710	-1.785380	0.583106
C	-2.457069	-1.148005	-0.383620
C	-2.330534	0.226016	-0.642411
C	-1.039392	0.897767	-0.878599
C	-0.101284	0.376821	-1.768409
C	-0.765053	2.094034	-0.217353
C	-3.702876	-1.679002	-0.199448
C	1.093282	1.046961	-1.990423
C	0.430518	2.757549	-0.439963
C	1.361940	2.236584	-1.328751
C	-4.756360	-0.776938	-0.277668
H	5.631139	0.596178	2.202932
H	5.279243	0.117428	0.558294
H	3.592685	2.031477	2.239136
H	3.249431	1.609737	0.579239
H	3.464325	-0.414505	2.954357
H	4.560901	-1.569499	2.225936
H	5.758727	3.062673	1.529570
H	4.353185	3.818840	0.813177
H	2.145063	-0.295559	0.858417
H	3.313288	-1.312468	0.037878
H	6.178358	1.814943	-0.592024
H	4.726204	2.496456	-1.287660
H	2.787065	-3.203421	1.566653
H	1.624562	-2.219213	2.437086
H	6.764014	3.737697	-2.042801
H	7.161948	4.122104	-0.372363
H	5.713407	4.797599	-1.109703
H	-0.306680	-0.534555	-2.315031
H	-1.484131	2.500842	0.481404
H	-3.852331	-2.731066	0.001756
H	1.812720	0.640103	-2.688378
H	0.636168	3.682415	0.082455
H	2.295382	2.756251	-1.503698

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	1.717756
S2	C13	1.816712
S2	C15	1.741785
O3	C16	1.366884
O3	C15	1.355763
O4	C15	1.195476
N5	C17	1.323670
N5	N6	1.311858
N6	C25	1.309145
C7	C9	1.526378
C7	H26	1.094533
C7	C8	1.524333
C7	H27	1.094175
C8	H29	1.093924
C8	C10	1.525945
C8	H28	1.094854
C9	H31	1.094162
C9	H30	1.094696
C9	C11	1.524937
C10	C12	1.525001
C10	H32	1.095657
C10	H33	1.094775
C11	H34	1.091861
C11	H35	1.093444
C11	C13	1.518544
C12	H36	1.093009
C12	H37	1.095160
C12	C14	1.521525
C13	H39	1.090192
C13	H38	1.091648
C14	H42	1.091634
C14	H40	1.090803
C14	H41	1.091674
C16	C17	1.403894
C16	C21	1.366716
C17	C18	1.474477
C18	C19	1.393985
C18	C20	1.394117
C19	C22	1.387575
C19	H43	1.082400
C20	C23	1.385351
C20	H44	1.082048
C21	H45	1.081508
C21	C25	1.389124
C22	C24	1.387512
C22	H46	1.081788
C23	H47	1.081938
C23	C24	1.388847
C24	H48	1.082578

Solvation input


CPCM Dielectric	-0.02978538Eh
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	-1856.32243901	Eh
Nuclear Repulsion	2474.02274151	Eh
Electronic Energy	-4330.34518052	Eh
One Electron Energy	-7460.12847003	Eh
Two Electron Energy	3129.78328951	Eh
Potential Energy	-3706.93485996	Eh
Kinetic Energy	1850.61242095	Eh
Virial Ratio	2.00308547
Dispersion correction	-0.026151016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	79.25897	-76.64093	2.61804
y	25.79097	-27.52486	-1.73388
z	6.29785	-6.20514	0.09271
μ [Debye]			7.98509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32243901	Eh
Final Single Point Energy	-1856.34859003
CPCM Dielectric	-0.02978538	Eh
Nuclear Repulsion	2474.02274151	Eh
Dispersion correction	-0.026151016	Eh

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