pyridate_CONF227_water

Title:	pyridate_CONF227_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375559
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_CONF227_water
Cl	-5.417589	0.078499	1.337309
S	1.073677	-3.179071	0.345283
O	-1.003788	-1.876704	-0.117414
O	0.361727	-0.787868	1.297669
N	-2.566258	1.294742	-0.891917
N	-3.685376	1.203112	-0.215283
C	3.637029	0.136538	1.101269
C	3.057360	1.471672	0.661713
C	3.559818	-0.922948	0.005833
C	3.176663	2.572005	1.709261
C	3.737770	-2.347723	0.512937
C	2.293846	3.781755	1.405901
C	2.573614	-2.885127	1.333715
C	0.821175	3.535209	1.704314
C	0.131289	-1.738752	0.610348
C	-1.891396	-0.834614	-0.129705
C	-1.661574	0.326770	-0.884483
C	-0.443333	0.567757	-1.680022
C	0.106377	1.850439	-1.702579
C	0.153567	-0.439397	-2.439231
C	-3.052087	-0.951004	0.582117
C	1.240385	2.115489	-2.453146
C	1.287567	-0.167629	-3.190829
C	1.838654	1.105624	-3.194472
C	-3.924964	0.125125	0.488107
H	3.098599	-0.196484	1.993198
H	4.679479	0.258993	1.410416
H	2.006083	1.318793	0.404377
H	3.543230	1.802033	-0.262517
H	4.326692	-0.717571	-0.745401
H	2.606985	-0.840359	-0.528142
H	4.222165	2.884366	1.782372
H	2.910618	2.174516	2.695191
H	3.918530	-3.024585	-0.325190
H	4.628471	-2.404739	1.146388
H	2.632675	4.639831	1.991912
H	2.416716	4.064837	0.355602
H	2.819726	-3.865386	1.742603
H	2.313893	-2.248508	2.178674
H	0.435142	2.659162	1.180445
H	0.205662	4.386594	1.410495
H	0.663920	3.369905	2.771693
H	-0.341849	2.642568	-1.118384
H	-0.275151	-1.430966	-2.482923
H	-3.268772	-1.825935	1.179473
H	1.662220	3.111833	-2.450058
H	1.736673	-0.956638	-3.778972
H	2.726968	1.311629	-3.776834

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	1.717920
S2	C15	1.741515
S2	C13	1.820223
O3	C16	1.368923
O3	C15	1.355385
O4	C15	1.195697
N5	C17	1.324945
N5	N6	1.310975
N6	C25	1.309281
C7	H27	1.094198
C7	H26	1.093777
C7	C9	1.525927
C7	C8	1.520463
C8	C10	1.523917
C8	H29	1.095175
C8	H28	1.093059
C9	C11	1.522762
C9	H31	1.095373
C9	H30	1.092990
C10	H33	1.095826
C10	H32	1.093613
C10	C12	1.528034
C11	H34	1.092370
C11	H35	1.094468
C11	C13	1.522412
C12	H36	1.092936
C12	H37	1.094697
C12	C14	1.522693
C13	H38	1.090261
C13	H39	1.089355
C14	H40	1.091292
C14	H42	1.091491
C14	H41	1.090891
C16	C17	1.404037
C16	C21	1.366543
C17	C18	1.474811
C18	C19	1.395694
C18	C20	1.395366
C19	C22	1.385488
C19	H43	1.081508
C20	C23	1.387340
C20	H44	1.081165
C21	C25	1.388815
C21	H45	1.081338
C22	H46	1.081968
C22	C24	1.388279
C23	H47	1.081732
C23	C24	1.387402
C24	H48	1.081982

Solvation input


CPCM Dielectric	-0.02886900Eh
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	-1856.32036746	Eh
Nuclear Repulsion	2590.92708079	Eh
Electronic Energy	-4447.24744825	Eh
One Electron Energy	-7694.63042001	Eh
Two Electron Energy	3247.38297177	Eh
Potential Energy	-3706.93726602	Eh
Kinetic Energy	1850.61689857	Eh
Virial Ratio	2.00308193
Dispersion correction	-0.029823594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.09035	-51.84551	2.24484
y	16.11495	-18.37271	-2.25775
z	4.45965	-4.32940	0.13024
μ [Debye]			8.09941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32036746	Eh
Final Single Point Energy	-1856.35019105
CPCM Dielectric	-0.028869	Eh
Nuclear Repulsion	2590.92708079	Eh
Dispersion correction	-0.029823594	Eh

Report data

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