pyridate_CONF67_water

Title:	pyridate_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292330
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
pyridate_CONF67_water
Cl	-6.477880	-1.737771	-0.190052
S	0.621844	-0.757659	1.830224
O	-1.696467	-0.555398	0.884732
O	-0.441689	-2.061308	-0.225628
N	-3.563887	-0.312869	-2.206065
N	-4.733053	-0.783873	-1.837966
C	4.440632	0.509154	1.292442
C	4.996265	1.905018	1.542921
C	3.274759	0.495524	0.311554
C	6.170568	1.908383	2.512645
C	2.733654	-0.896780	0.007345
C	6.733064	3.296917	2.785544
C	2.096758	-1.608528	1.190697
C	7.900776	3.276302	3.760156
C	-0.556232	-1.250738	0.646081
C	-2.711587	-0.648511	-0.026507
C	-2.558316	-0.213684	-1.352937
C	-1.297596	0.345988	-1.873796
C	-0.637286	1.374796	-1.204429
C	-0.764664	-0.156001	-3.059292
C	-3.921401	-1.137253	0.377836
C	0.543301	1.891901	-1.717972
C	0.420397	0.356907	-3.562582
C	1.077305	1.381173	-2.892803
C	-4.910732	-1.164123	-0.597946
H	4.136353	0.076371	2.250829
H	5.238871	-0.136076	0.909535
H	4.200014	2.547745	1.933817
H	5.306502	2.351363	0.592037
H	3.595531	0.949449	-0.630581
H	2.468232	1.133385	0.687996
H	6.967079	1.267896	2.118229
H	5.859733	1.453589	3.459599
H	2.015927	-0.843910	-0.814999
H	3.550301	-1.534330	-0.345500
H	7.050481	3.752545	1.842776
H	5.939141	3.938720	3.179494
H	1.824234	-2.635150	0.949231
H	2.772399	-1.657287	2.045451
H	7.605383	2.855993	4.723440
H	8.289336	4.278628	3.945405
H	8.724739	2.670451	3.378172
H	-1.051981	1.794956	-0.297220
H	-1.268731	-0.960035	-3.579499
H	-4.092448	-1.485524	1.387229
H	1.045043	2.697002	-1.198084
H	0.831773	-0.044482	-4.479210
H	2.001683	1.781910	-3.287531

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	1.717965
S2	C13	1.818885
S2	C15	1.741604
O3	C16	1.367295
O3	C15	1.356683
O4	C15	1.195835
N5	C17	1.322436
N5	N6	1.313123
N6	C25	1.309125
C7	C9	1.523675
C7	C8	1.523123
C7	H27	1.095502
C7	H26	1.094711
C8	C10	1.522946
C8	H28	1.095406
C8	H29	1.095286
C9	C11	1.524417
C9	H31	1.095016
C9	H30	1.093874
C10	C12	1.522794
C10	H32	1.095544
C10	H33	1.095526
C11	C13	1.520705
C11	H35	1.094478
C11	H34	1.092784
C12	C14	1.521133
C12	H37	1.094268
C12	H36	1.094149
C13	H39	1.090629
C13	H38	1.089279
C14	H42	1.091734
C14	H40	1.091711
C14	H41	1.090850
C16	C17	1.404273
C16	C21	1.366020
C17	C18	1.474429
C18	C19	1.393739
C18	C20	1.393345
C19	C22	1.387411
C19	H43	1.082374
C20	C23	1.385909
C20	H44	1.082206
C21	C25	1.389838
C21	H45	1.081399
C22	C24	1.387887
C22	H46	1.081765
C23	C24	1.388975
C23	H47	1.081920
C24	H48	1.082070

Solvation input


CPCM Dielectric	-0.02967899Eh
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	-1856.32348248	Eh
Nuclear Repulsion	2426.91132885	Eh
Electronic Energy	-4283.23481133	Eh
One Electron Energy	-7365.84173287	Eh
Two Electron Energy	3082.60692154	Eh
Potential Energy	-3706.93427084	Eh
Kinetic Energy	1850.61078836	Eh
Virial Ratio	2.00308692
Dispersion correction	-0.024993234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.46976	-83.96150	2.50825
y	25.20106	-24.89382	0.30724
z	17.67111	-15.81631	1.85480
μ [Debye]			7.96765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32348248	Eh
CPCM Dielectric	-0.02967899	Eh
Nuclear Repulsion	2426.91132885	Eh
Dispersion correction	-0.024993234	Eh

Report data

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