pyridate_CONF52_water

Title:	pyridate_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375487
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_CONF52_water
Cl	-5.658189	-0.153373	1.048850
S	1.064736	-3.044213	0.414455
O	-1.069096	-1.872907	-0.132204
O	0.213897	-0.661642	1.263185
N	-2.748940	1.209909	-1.013803
N	-3.898815	1.060361	-0.401700
C	3.669336	0.203842	1.065577
C	3.850550	1.536706	0.348786
C	3.737299	-0.981055	0.110109
C	3.575985	2.758211	1.220915
C	3.739166	-2.339553	0.796665
C	2.100547	2.963565	1.545905
C	2.460783	-2.704748	1.535131
C	1.852001	4.196779	2.400168
C	0.044123	-1.646866	0.607395
C	-2.009066	-0.880522	-0.203918
C	-1.799398	0.288326	-0.951248
C	-0.552599	0.583584	-1.679971
C	-0.040908	1.880986	-1.648351
C	0.104900	-0.389929	-2.432364
C	-3.200903	-1.057175	0.440208
C	1.112291	2.196385	-2.348022
C	1.259715	-0.068614	-3.130855
C	1.768068	1.221594	-3.088095
C	-4.122385	-0.028514	0.290184
H	2.717330	0.194838	1.599297
H	4.444930	0.100347	1.832310
H	3.194272	1.571869	-0.527654
H	4.871701	1.588502	-0.040813
H	4.649691	-0.904038	-0.488476
H	2.908761	-0.924624	-0.605597
H	3.946871	3.652838	0.710907
H	4.150062	2.683017	2.151467
H	3.964489	-3.123138	0.069256
H	4.547845	-2.371324	1.533329
H	1.539882	3.050779	0.610046
H	1.698049	2.084142	2.055862
H	2.597864	-3.632409	2.090821
H	2.154227	-1.946678	2.254831
H	2.365699	4.125131	3.360872
H	0.789726	4.334519	2.606309
H	2.209735	5.101247	1.904180
H	-0.538848	2.643986	-1.065208
H	-0.293415	-1.392363	-2.511142
H	-3.406162	-1.939438	1.030865
H	1.503418	3.204323	-2.308415
H	1.757137	-0.830082	-3.716437
H	2.671344	1.467981	-3.630387

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	1.717515
S2	C15	1.741108
S2	C13	1.822114
O3	C16	1.368764
O3	C15	1.355492
O4	C15	1.195638
N5	N6	1.311201
N5	C17	1.324711
N6	C25	1.309326
C7	C8	1.524190
C7	C9	1.523653
C7	H26	1.091446
C7	H27	1.095508
C8	C10	1.525801
C8	H29	1.094175
C8	H28	1.095484
C9	C11	1.522130
C9	H31	1.096310
C9	H30	1.093935
C10	H33	1.095968
C10	C12	1.524699
C10	H32	1.094542
C11	H35	1.094370
C11	H34	1.092657
C11	C13	1.520843
C12	C14	1.520644
C12	H36	1.094433
C12	H37	1.093364
C13	H38	1.090017
C13	H39	1.089319
C14	H42	1.091806
C14	H40	1.091774
C14	H41	1.090823
C16	C21	1.366228
C16	C17	1.403092
C17	C18	1.474016
C18	C19	1.395020
C18	C20	1.395037
C19	C22	1.385238
C19	H43	1.081744
C20	C23	1.387347
C20	H44	1.081543
C21	C25	1.389165
C21	H45	1.081386
C22	C24	1.388513
C22	H46	1.081891
C23	C24	1.387403
C23	H47	1.081743
C24	H48	1.081986

Solvation input


CPCM Dielectric	-0.02867655Eh
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	-1856.32097957	Eh
Nuclear Repulsion	2557.37725585	Eh
Electronic Energy	-4413.69823542	Eh
One Electron Energy	-7627.40345002	Eh
Two Electron Energy	3213.70521460	Eh
Potential Energy	-3706.93630521	Eh
Kinetic Energy	1850.61532564	Eh
Virial Ratio	2.00308311
Dispersion correction	-0.027894060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	58.99884	-56.72848	2.27036
y	17.85070	-20.07498	-2.22428
z	7.15668	-6.85880	0.29788
μ [Debye]			8.11415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32097957	Eh
Final Single Point Energy	-1856.34887363
CPCM Dielectric	-0.02867655	Eh
Nuclear Repulsion	2557.37725585	Eh
Dispersion correction	-0.027894060	Eh

Report data

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