pyridate_CONF30_water

Title:	pyridate_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375534
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_CONF30_water
Cl	-6.393291	-1.671299	-0.753885
S	0.556520	-1.794146	1.918840
O	-1.689767	-1.160366	0.990179
O	-0.381171	-2.178618	-0.535316
N	-3.316762	0.273154	-1.906208
N	-4.514020	-0.257566	-1.818104
C	4.353572	0.687627	0.624252
C	4.892601	1.735635	1.589293
C	3.381583	-0.269994	1.299559
C	5.920759	2.673081	0.970632
C	2.845014	-1.352219	0.372997
C	6.487244	3.673765	1.970139
C	2.053616	-2.426129	1.100939
C	7.523073	4.605124	1.359967
C	-0.544959	-1.757506	0.571753
C	-2.637738	-0.863643	0.051106
C	-2.378522	0.019328	-1.008983
C	-1.077270	0.685581	-1.201479
C	-0.477190	0.658880	-2.458757
C	-0.442832	1.348038	-0.151367
C	-3.881761	-1.415993	0.169703
C	0.744542	1.280590	-2.661456
C	0.777584	1.973951	-0.360746
C	1.375427	1.937179	-1.612911
C	-4.792390	-1.051552	-0.814818
H	5.188689	0.118649	0.202029
H	3.862348	1.181147	-0.220955
H	5.343207	1.229438	2.449910
H	4.058411	2.323187	1.988004
H	2.548867	0.300807	1.722196
H	3.886048	-0.746253	2.147292
H	5.468826	3.212092	0.131216
H	6.740949	2.084060	0.546268
H	2.240592	-0.911466	-0.424662
H	3.680618	-1.859423	-0.119105
H	5.669832	4.263706	2.395457
H	6.934736	3.129958	2.807426
H	1.769079	-3.249087	0.446530
H	2.644038	-2.854279	1.912978
H	7.916576	5.306108	2.096953
H	7.098511	5.191715	0.543413
H	8.368811	4.045841	0.955732
H	-0.958800	0.137765	-3.275725
H	-0.906808	1.402077	0.824993
H	-4.132087	-2.099600	0.969317
H	1.206340	1.248380	-3.639249
H	1.260741	2.491640	0.457519
H	2.329289	2.422681	-1.772241

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	1.717755
S2	C15	1.740472
S2	C13	1.819247
O3	C15	1.357292
O3	C16	1.366950
O4	C15	1.195727
N5	C17	1.322775
N5	N6	1.312575
N6	C25	1.309384
C7	C9	1.522445
C7	H27	1.095097
C7	H26	1.095184
C7	C8	1.523213
C8	H28	1.095419
C8	H29	1.095473
C8	C10	1.522713
C9	H31	1.095426
C9	H30	1.094464
C9	C11	1.522378
C10	H33	1.095327
C10	H32	1.095169
C10	C12	1.523577
C11	H34	1.093549
C11	H35	1.094374
C11	C13	1.519702
C12	C14	1.520750
C12	H37	1.094086
C12	H36	1.094115
C13	H38	1.089253
C13	H39	1.091475
C14	H40	1.090583
C14	H41	1.091376
C14	H42	1.091548
C16	C17	1.403788
C16	C21	1.366290
C17	C18	1.474518
C18	C20	1.394308
C18	C19	1.393398
C19	C22	1.385727
C19	H43	1.082102
C20	C23	1.387452
C20	H44	1.082346
C21	C25	1.389728
C21	H45	1.081371
C22	C24	1.388730
C22	H46	1.081838
C23	C24	1.388051
C23	H47	1.082128
C24	H48	1.082105

Solvation input


CPCM Dielectric	-0.02979701Eh
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	-1856.32412274	Eh
Nuclear Repulsion	2444.09258407	Eh
Electronic Energy	-4300.41670681	Eh
One Electron Energy	-7400.20502753	Eh
Two Electron Energy	3099.78832072	Eh
Potential Energy	-3706.94090658	Eh
Kinetic Energy	1850.61678383	Eh
Virial Ratio	2.00308402
Dispersion correction	-0.025465864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	84.50637	-82.13030	2.37607
y	28.62305	-29.14931	-0.52626
z	13.22878	-11.19591	2.03288
μ [Debye]			8.06003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32412274	Eh
Final Single Point Energy	-1856.3495886
CPCM Dielectric	-0.02979701	Eh
Nuclear Repulsion	2444.09258407	Eh
Dispersion correction	-0.025465864	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License