pyridate_CONF377_water

Title:	pyridate_CONF377_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375516
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_CONF377_water
Cl	-5.863521	-0.570168	0.864811
S	1.002591	-3.150222	0.121134
O	-1.191347	-2.040909	-0.356715
O	-0.137347	-1.109082	1.396894
N	-2.885485	1.117498	-0.826800
N	-4.058920	0.865592	-0.298225
C	4.301936	0.292013	0.687486
C	4.000088	1.774732	0.489794
C	3.063464	-0.570298	0.901868
C	3.393725	2.457113	1.711317
C	3.412520	-2.042970	1.053972
C	2.952317	3.896897	1.464171
C	2.251680	-2.946867	1.429154
C	4.074603	4.835104	1.043622
C	-0.164373	-1.923351	0.521452
C	-2.155522	-1.069676	-0.321046
C	-1.927761	0.203680	-0.863970
C	-0.650516	0.618410	-1.472303
C	-0.165665	1.902926	-1.219688
C	0.060553	-0.220305	-2.330903
C	-3.371099	-1.353965	0.232390
C	1.006084	2.339122	-1.815260
C	1.234917	0.221411	-2.923067
C	1.710335	1.499613	-2.668967
C	-4.298073	-0.319755	0.203504
H	4.980948	0.167685	1.538007
H	4.843344	-0.079099	-0.188037
H	3.322830	1.890066	-0.362374
H	4.925618	2.284781	0.210181
H	2.379835	-0.428282	0.057106
H	2.529255	-0.239812	1.795546
H	4.118263	2.433512	2.533103
H	2.525209	1.890801	2.057638
H	3.886917	-2.414700	0.141720
H	4.155686	-2.153335	1.849983
H	2.167899	3.903894	0.700281
H	2.487019	4.282545	2.375227
H	2.605850	-3.961655	1.611567
H	1.748931	-2.615772	2.338146
H	3.717246	5.862615	0.961726
H	4.495946	4.562726	0.075165
H	4.889755	4.828626	1.770399
H	-0.701209	2.561229	-0.548302
H	-0.309525	-1.206358	-2.576492
H	-3.589830	-2.318665	0.669203
H	1.372738	3.336057	-1.607818
H	1.772289	-0.436003	-3.593495
H	2.625689	1.841730	-3.133498

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	1.717749
S2	C13	1.820026
S2	C15	1.739906
O3	C16	1.369014
O3	C15	1.356345
O4	C15	1.195894
N5	C17	1.324266
N5	N6	1.311411
N6	C25	1.309188
C7	C9	1.524255
C7	C8	1.525991
C7	H27	1.094252
C7	H26	1.095400
C8	H28	1.094610
C8	H29	1.093133
C8	C10	1.524939
C9	C11	1.521098
C9	H31	1.092365
C9	H30	1.095965
C10	C12	1.526073
C10	H32	1.095831
C10	H33	1.093146
C11	C13	1.518335
C11	H35	1.094582
C11	H34	1.093362
C12	H37	1.093275
C12	C14	1.522045
C12	H36	1.094938
C13	H38	1.090186
C13	H39	1.090251
C14	H41	1.090701
C14	H40	1.090958
C14	H42	1.092117
C16	C21	1.365554
C16	C17	1.402882
C17	C18	1.474254
C18	C20	1.395083
C18	C19	1.396022
C19	H43	1.082095
C19	C22	1.384907
C20	C23	1.387408
C20	H44	1.081468
C21	H45	1.081339
C21	C25	1.389138
C22	H46	1.082288
C22	C24	1.389086
C23	C24	1.387224
C23	H47	1.081867
C24	H48	1.081992

Solvation input


CPCM Dielectric	-0.02930112Eh
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	-1856.32095825	Eh
Nuclear Repulsion	2524.69768099	Eh
Electronic Energy	-4381.01863923	Eh
One Electron Energy	-7561.88452822	Eh
Two Electron Energy	3180.86588899	Eh
Potential Energy	-3706.94096699	Eh
Kinetic Energy	1850.62000874	Eh
Virial Ratio	2.00308056
Dispersion correction	-0.027155974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	65.38617	-63.07871	2.30746
y	23.56594	-25.67842	-2.11248
z	7.11123	-7.03871	0.07251
μ [Debye]			7.95392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32095825	Eh
Final Single Point Energy	-1856.34811422
CPCM Dielectric	-0.02930112	Eh
Nuclear Repulsion	2524.69768099	Eh
Dispersion correction	-0.027155974	Eh

Report data

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