pyridate_CONF171_water

Title:	pyridate_CONF171_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292526
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
pyridate_CONF171_water
Cl	-6.241212	-0.643349	0.549000
S	0.823843	-2.963637	0.581226
O	-1.451940	-2.097481	-0.058506
O	-0.214596	-0.561589	1.029016
N	-3.244076	0.773126	-1.343664
N	-4.434286	0.587301	-0.822964
C	3.703764	0.827401	1.150796
C	4.882653	1.726643	1.498451
C	4.124543	-0.436118	0.410181
C	4.469163	3.014341	2.197450
C	2.949007	-1.302340	-0.031639
C	5.645979	3.924396	2.525577
C	2.303744	-2.056052	1.120921
C	5.223730	5.206777	3.225683
C	-0.333191	-1.659310	0.568950
C	-2.449324	-1.193490	-0.302191
C	-2.253537	-0.076042	-1.128640
C	-0.963940	0.226638	-1.777225
C	-0.296470	-0.737751	-2.529842
C	-0.406795	1.496087	-1.636134
C	-3.683046	-1.409080	0.245027
C	0.914474	-0.431688	-3.133904
C	0.808541	1.793466	-2.232424
C	1.471796	0.830440	-2.982272
C	-4.651037	-0.465109	-0.075274
H	2.994531	1.383073	0.526596
H	3.164527	0.568776	2.067709
H	5.430313	1.972258	0.582014
H	5.585543	1.177114	2.133849
H	4.810531	-1.023791	1.029239
H	4.690707	-0.149732	-0.480641
H	3.930426	2.771341	3.119860
H	3.757857	3.557098	1.565320
H	2.208516	-0.667210	-0.525447
H	3.281223	-2.028276	-0.776938
H	6.359296	3.382316	3.153790
H	6.180285	4.170308	1.602825
H	2.974451	-2.823360	1.509736
H	2.031845	-1.415010	1.958820
H	6.080304	5.844948	3.446311
H	4.719863	4.994551	4.170529
H	4.533009	5.785349	2.609351
H	-0.725279	-1.722711	-2.664980
H	-0.915902	2.247548	-1.046327
H	-3.884139	-2.251380	0.892158
H	1.423331	-1.183882	-3.721708
H	1.238472	2.778822	-2.109944
H	2.419927	1.064464	-3.448119

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	1.717598
S2	C13	1.817990
S2	C15	1.743602
O3	C16	1.367975
O3	C15	1.355468
O4	C15	1.196126
N5	C17	1.322304
N5	N6	1.312349
N6	C25	1.309041
C7	C9	1.523826
C7	C8	1.522918
C7	H26	1.096088
C7	H27	1.094711
C8	C10	1.522412
C8	H28	1.095498
C8	H29	1.095339
C9	C11	1.525592
C9	H30	1.095067
C9	H31	1.093674
C10	C12	1.523405
C10	H33	1.095504
C10	H32	1.095503
C11	C13	1.520803
C11	H34	1.093418
C11	H35	1.092164
C12	C14	1.520836
C12	H37	1.094270
C12	H36	1.094223
C13	H38	1.090773
C13	H39	1.089467
C14	H42	1.091653
C14	H41	1.091630
C14	H40	1.090714
C16	C17	1.403581
C16	C21	1.366747
C17	C18	1.474903
C18	C19	1.393555
C18	C20	1.393491
C19	C22	1.387426
C19	H43	1.082721
C20	C23	1.386015
C20	H44	1.082477
C21	C25	1.389489
C21	H45	1.081058
C22	C24	1.388008
C22	H46	1.081779
C23	C24	1.389100
C23	H47	1.082021
C24	H48	1.082004

Solvation input


CPCM Dielectric	-0.02986583Eh
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	-1856.32272240	Eh
Nuclear Repulsion	2447.92104555	Eh
Electronic Energy	-4304.24376794	Eh
One Electron Energy	-7408.13239736	Eh
Two Electron Energy	3103.88862942	Eh
Potential Energy	-3706.93616617	Eh
Kinetic Energy	1850.61344378	Eh
Virial Ratio	2.00308507
Dispersion correction	-0.024929742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.02364	-73.54722	2.47642
y	27.65625	-29.52339	-1.86715
z	13.64749	-13.24682	0.40067
μ [Debye]			7.94872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3227224	Eh
CPCM Dielectric	-0.02986583	Eh
Nuclear Repulsion	2447.92104555	Eh
Dispersion correction	-0.024929742	Eh

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