pyridate_CONF2_water

Title:	pyridate_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375570
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_CONF2_water
Cl	-5.827553	-0.128596	0.956170
S	0.975710	-3.087002	0.409871
O	-1.231620	-1.960843	-0.008822
O	0.195788	-0.653767	1.139503
N	-2.803237	1.152319	-0.988756
N	-3.980489	1.035429	-0.421399
C	4.420981	0.111198	1.337665
C	3.539193	1.243006	0.825273
C	4.596325	-1.032682	0.340530
C	3.464234	2.426881	1.779328
C	3.297215	-1.682028	-0.129885
C	2.507884	3.512317	1.303178
C	2.561760	-2.408772	0.984764
C	2.428602	4.693905	2.256703
C	-0.045026	-1.685063	0.585141
C	-2.145707	-0.949899	-0.132074
C	-1.883874	0.206298	-0.885129
C	-0.605666	0.453123	-1.577610
C	-0.023656	-0.519519	-2.388902
C	0.022285	1.688888	-1.429986
C	-3.367969	-1.093922	0.462296
C	1.174000	-0.257100	-3.038026
C	1.221020	1.943768	-2.076858
C	1.801557	0.970352	-2.879332
C	-4.257381	-0.044527	0.265158
H	4.013997	-0.267176	2.280771
H	5.410918	0.508877	1.581149
H	2.524860	0.873499	0.650429
H	3.908372	1.581862	-0.149535
H	5.247047	-1.797773	0.774286
H	5.120434	-0.654620	-0.541839
H	4.463461	2.854334	1.915873
H	3.146454	2.076045	2.767448
H	2.644438	-0.928632	-0.575477
H	3.520770	-2.397342	-0.924349
H	2.818067	3.861258	0.313040
H	1.510771	3.079509	1.172183
H	3.129878	-3.274073	1.329735
H	2.372557	-1.784326	1.856489
H	1.728825	5.450997	1.900521
H	3.401414	5.175004	2.373964
H	2.096678	4.380845	3.248397
H	-0.510823	-1.474076	-2.540095
H	-0.418688	2.446948	-0.796136
H	-3.618188	-1.964550	1.053010
H	1.615733	-1.015756	-3.670018
H	1.706788	2.901845	-1.946776
H	2.739597	1.169535	-3.380539

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	1.717558
S2	C15	1.743002
S2	C13	1.818255
O3	C16	1.368486
O3	C15	1.355305
O4	C15	1.195358
N5	N6	1.312052
N5	C17	1.323224
N6	C25	1.309326
C7	H27	1.094262
C7	H26	1.094647
C7	C9	1.527575
C7	C8	1.523511
C8	H29	1.096069
C8	H28	1.093607
C8	C10	1.522301
C9	H30	1.094051
C9	H31	1.093708
C9	C11	1.526639
C10	C12	1.522989
C10	H32	1.095361
C10	H33	1.095651
C11	H35	1.092165
C11	H34	1.091914
C11	C13	1.520360
C12	C14	1.520410
C12	H36	1.094690
C12	H37	1.094859
C13	H38	1.091104
C13	H39	1.088869
C14	H42	1.091621
C14	H41	1.091590
C14	H40	1.090753
C16	C21	1.366727
C16	C17	1.404436
C17	C18	1.474540
C18	C20	1.393998
C18	C19	1.393902
C19	C22	1.387302
C19	H43	1.082299
C20	C23	1.385775
C20	H44	1.082071
C21	C25	1.389657
C21	H45	1.081455
C22	H46	1.081712
C22	C24	1.387678
C23	H47	1.082037
C23	C24	1.388714
C24	H48	1.082036

Solvation input


CPCM Dielectric	-0.02901428Eh
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	-1856.32252427	Eh
Nuclear Repulsion	2545.87667712	Eh
Electronic Energy	-4402.19920139	Eh
One Electron Energy	-7604.18176869	Eh
Two Electron Energy	3201.98256730	Eh
Potential Energy	-3706.93940136	Eh
Kinetic Energy	1850.61687710	Eh
Virial Ratio	2.00308311
Dispersion correction	-0.028309585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	62.86389	-60.56237	2.30152
y	19.89841	-22.00073	-2.10231
z	6.79843	-6.67132	0.12711
μ [Debye]			7.92979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32252427	Eh
Final Single Point Energy	-1856.35083385
CPCM Dielectric	-0.02901428	Eh
Nuclear Repulsion	2545.87667712	Eh
Dispersion correction	-0.028309585	Eh

Report data

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