pyridate_CONF6_water

Title:	pyridate_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375482
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_CONF6_water
Cl	-6.345284	-1.571004	-0.570658
S	0.970126	-2.733677	0.266004
O	-1.312681	-2.008504	-0.496129
O	-0.870210	-1.376432	1.618449
N	-3.441670	0.907655	-0.645125
N	-4.635628	0.361578	-0.624946
C	3.914504	0.790113	1.278074
C	4.854577	1.310105	0.200375
C	3.400437	-0.615770	1.002788
C	5.307043	2.742282	0.447825
C	2.381086	-1.066241	2.037309
C	6.261492	3.269819	-0.614457
C	1.858624	-2.477452	1.832990
C	6.709398	4.698422	-0.346995
C	-0.529513	-1.920704	0.608948
C	-2.436050	-1.227993	-0.530036
C	-2.344331	0.170195	-0.612508
C	-1.056604	0.887832	-0.644544
C	-0.038166	0.502029	-1.515225
C	-0.864635	1.987413	0.190863
C	-3.667881	-1.816933	-0.513139
C	1.154525	1.209942	-1.547352
C	0.330977	2.687726	0.158938
C	1.341879	2.301946	-0.711771
C	-4.746930	-0.941784	-0.575731
H	3.061212	1.470625	1.370291
H	4.422821	0.810660	2.247873
H	4.356222	1.250812	-0.773913
H	5.730261	0.655604	0.132099
H	4.238422	-1.320229	0.980410
H	2.949586	-0.642460	0.005622
H	5.787511	2.807194	1.430296
H	4.427588	3.394386	0.498703
H	2.835619	-1.043776	3.032519
H	1.550325	-0.357781	2.068537
H	7.137418	2.616312	-0.670799
H	5.778694	3.214400	-1.594905
H	2.682531	-3.192198	1.783707
H	1.210654	-2.795596	2.649115
H	5.858402	5.381540	-0.316000
H	7.390678	5.058463	-1.119066
H	7.227485	4.778066	0.610706
H	-0.179175	-0.329574	-2.192792
H	-1.647762	2.287815	0.874496
H	-3.790948	-2.889359	-0.445706
H	1.935864	0.909888	-2.232980
H	0.473672	3.536422	0.814500
H	2.273589	2.852542	-0.738874

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	1.717754
S2	C15	1.739958
S2	C13	1.819485
O3	C16	1.368322
O3	C15	1.357297
O4	C15	1.196411
N5	N6	1.313066
N5	C17	1.322522
N6	C25	1.309031
C7	H26	1.095312
C7	C9	1.522023
C7	H27	1.095134
C7	C8	1.521698
C8	H28	1.095952
C8	H29	1.095379
C8	C10	1.522198
C9	C11	1.520603
C9	H31	1.094678
C9	H30	1.094980
C10	H32	1.095588
C10	H33	1.096024
C10	C12	1.522403
C11	H34	1.094325
C11	H35	1.092270
C11	C13	1.518627
C12	C14	1.520875
C12	H36	1.094300
C12	H37	1.094278
C13	H39	1.089560
C13	H38	1.091839
C14	H40	1.091698
C14	H42	1.091764
C14	H41	1.090810
C16	C21	1.365483
C16	C17	1.403618
C17	C18	1.474541
C18	C19	1.394326
C18	C20	1.394215
C19	H43	1.081917
C19	C22	1.387330
C20	C23	1.385982
C20	H44	1.082074
C21	H45	1.081568
C21	C25	1.390737
C22	H46	1.081947
C22	C24	1.387721
C23	H47	1.081854
C23	C24	1.388842
C24	H48	1.082578

Solvation input


CPCM Dielectric	-0.02950992Eh
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	-1856.32432031	Eh
Nuclear Repulsion	2474.57644209	Eh
Electronic Energy	-4330.90076240	Eh
One Electron Energy	-7461.21229699	Eh
Two Electron Energy	3130.31153459	Eh
Potential Energy	-3706.94218974	Eh
Kinetic Energy	1850.61786943	Eh
Virial Ratio	2.00308354
Dispersion correction	-0.026582865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	79.62339	-76.90189	2.72150
y	28.89307	-30.49298	-1.59991
z	8.73089	-8.54999	0.18090
μ [Debye]			8.03746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32432031	Eh
Final Single Point Energy	-1856.35090317
CPCM Dielectric	-0.02950992	Eh
Nuclear Repulsion	2474.57644209	Eh
Dispersion correction	-0.026582865	Eh

Report data

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