pyridate_CONF240_water

Title:	pyridate_CONF240_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375552
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_CONF240_water
Cl	-6.379233	-1.348034	-0.172783
S	0.553221	0.350195	2.057526
O	-1.529852	-0.521645	0.944730
O	-1.240835	1.689691	0.631443
N	-3.297035	-0.380344	-2.209310
N	-4.520776	-0.673737	-1.833504
C	4.504427	1.702035	1.324361
C	5.729943	0.802671	1.191921
C	3.326815	1.291437	0.446514
C	5.552171	-0.587823	1.790270
C	2.100280	2.179954	0.627295
C	6.832585	-1.413528	1.765544
C	1.365044	1.974262	1.943112
C	6.670307	-2.781466	2.409934
C	-0.864726	0.652568	1.093047
C	-2.537072	-0.572368	0.021204
C	-2.299564	-0.338420	-1.342853
C	-0.963305	-0.016488	-1.876731
C	0.140355	-0.810147	-1.568737
C	-0.801396	1.096941	-2.698496
C	-3.799335	-0.896026	0.430429
C	1.391063	-0.488393	-2.075655
C	0.452249	1.420648	-3.193260
C	1.551204	0.630335	-2.881031
C	-4.759393	-0.939184	-0.574005
H	4.783957	2.727717	1.064434
H	4.203903	1.730742	2.377238
H	6.575601	1.288993	1.688263
H	6.009958	0.716212	0.136160
H	3.052488	0.247335	0.628513
H	3.638897	1.336484	-0.600919
H	4.763816	-1.132000	1.260563
H	5.208562	-0.489043	2.826269
H	2.404253	3.230678	0.587181
H	1.406184	2.036566	-0.203700
H	7.168142	-1.533004	0.730868
H	7.626202	-0.861535	2.278509
H	2.045648	1.997481	2.795206
H	0.616009	2.744915	2.120803
H	5.906172	-3.372826	1.901695
H	6.372768	-2.692716	3.456571
H	7.599374	-3.352295	2.380673
H	0.025244	-1.693261	-0.953429
H	-1.653066	1.721343	-2.935498
H	-4.035363	-1.091753	1.467304
H	2.241713	-1.113279	-1.838126
H	0.571464	2.293617	-3.821183
H	2.529874	0.885408	-3.265913

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	1.718144
S2	C13	1.819269
S2	C15	1.741328
O3	C16	1.367467
O3	C15	1.357633
O4	C15	1.195893
N5	C17	1.321913
N5	N6	1.313336
N6	C25	1.309098
C7	H26	1.094405
C7	H27	1.095303
C7	C8	1.525872
C7	C9	1.525115
C8	H28	1.094533
C8	H29	1.095680
C8	C10	1.524171
C9	H30	1.094773
C9	C11	1.525297
C9	H31	1.093865
C10	C12	1.523765
C10	H32	1.094633
C10	H33	1.095956
C11	H34	1.094545
C11	H35	1.092191
C11	C13	1.521268
C12	H36	1.094270
C12	C14	1.520798
C12	H37	1.094375
C13	H38	1.090791
C13	H39	1.089281
C14	H40	1.091749
C14	H42	1.090810
C14	H41	1.091721
C16	C21	1.365843
C16	C17	1.404206
C17	C18	1.474535
C18	C20	1.393283
C18	C19	1.393851
C19	H43	1.082472
C19	C22	1.387358
C20	C23	1.386075
C20	H44	1.082308
C21	C25	1.390130
C21	H45	1.081262
C22	C24	1.387742
C22	H46	1.081900
C23	H47	1.081931
C23	C24	1.389167
C24	H48	1.082124

Solvation input


CPCM Dielectric	-0.02963049Eh
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	-1856.32174272	Eh
Nuclear Repulsion	2464.62403728	Eh
Electronic Energy	-4320.94577999	Eh
One Electron Energy	-7441.21784709	Eh
Two Electron Energy	3120.27206710	Eh
Potential Energy	-3706.92729541	Eh
Kinetic Energy	1850.60555270	Eh
Virial Ratio	2.00308882
Dispersion correction	-0.025909562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	82.59367	-80.03451	2.55916
y	6.66409	-6.44118	0.22291
z	13.13948	-11.29494	1.84454
μ [Debye]			8.03840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32174272	Eh
Final Single Point Energy	-1856.34765228
CPCM Dielectric	-0.02963049	Eh
Nuclear Repulsion	2464.62403728	Eh
Dispersion correction	-0.025909562	Eh

Report data

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