pyridate_CONF118_water

Title:	pyridate_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375612
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_CONF118_water
Cl	-6.223397	-1.549916	-0.379325
S	0.991576	-2.767428	0.489207
O	-1.187885	-1.891383	-0.381196
O	-0.672746	-1.034801	1.635948
N	-3.374797	0.972258	-0.703617
N	-4.556371	0.407301	-0.611721
C	3.704577	1.018494	1.360791
C	4.686835	0.737487	0.228002
C	2.579039	-0.005725	1.477985
C	5.769063	1.801025	0.063222
C	3.065207	-1.413814	1.789360
C	5.262634	3.148800	-0.435751
C	1.960992	-2.436467	1.995222
C	6.380862	4.165561	-0.606011
C	-0.398081	-1.741337	0.710984
C	-2.321960	-1.127938	-0.451059
C	-2.261739	0.259593	-0.645482
C	-0.992521	0.996691	-0.784347
C	-0.024000	0.585000	-1.698211
C	-0.773243	2.139957	-0.018257
C	-3.541110	-1.736757	-0.358706
C	1.144374	1.317402	-1.848881
C	0.400327	2.862812	-0.165624
C	1.358836	2.455605	-1.084205
C	-4.639402	-0.890813	-0.463431
H	3.252778	2.004325	1.221259
H	4.252652	1.069667	2.308099
H	4.135413	0.630127	-0.713693
H	5.175281	-0.225254	0.400111
H	2.008048	-0.008962	0.543813
H	1.886938	0.314914	2.261690
H	6.523762	1.431896	-0.638449
H	6.289465	1.939134	1.017699
H	3.735223	-1.773146	1.005351
H	3.655472	-1.399583	2.711272
H	4.749525	3.005000	-1.392093
H	4.513948	3.550114	0.252409
H	2.384033	-3.404700	2.264306
H	1.274789	-2.153305	2.793398
H	6.887829	4.357904	0.341545
H	6.003683	5.120001	-0.975328
H	7.133558	3.812820	-1.313850
H	-0.188935	-0.287998	-2.316177
H	-1.518071	2.458891	0.699174
H	-3.639960	-2.802839	-0.204918
H	1.887387	0.998227	-2.567629
H	0.565381	3.746340	0.436649
H	2.272919	3.023172	-1.201109

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	1.717711
S2	C13	1.821369
S2	C15	1.741607
O3	C16	1.368888
O3	C15	1.356157
O4	C15	1.195907
N5	N6	1.312912
N5	C17	1.322940
N6	C25	1.309192
C7	H27	1.095626
C7	C9	1.526301
C7	C8	1.525453
C7	H26	1.093368
C8	H28	1.096532
C8	H29	1.093193
C8	C10	1.526264
C9	C11	1.521850
C9	H30	1.094860
C9	H31	1.093621
C10	H32	1.094609
C10	C12	1.523792
C10	H33	1.095864
C11	C13	1.519042
C11	H35	1.094777
C11	H34	1.092113
C12	H37	1.093228
C12	H36	1.094783
C12	C14	1.520929
C13	H38	1.090342
C13	H39	1.090018
C14	H41	1.090695
C14	H42	1.091794
C14	H40	1.091730
C16	C21	1.365839
C16	C17	1.402380
C17	C18	1.474283
C18	C19	1.393797
C18	C20	1.393569
C19	C22	1.387160
C19	H43	1.082225
C20	C23	1.386183
C20	H44	1.082218
C21	H45	1.081644
C21	C25	1.390264
C22	C24	1.387887
C22	H46	1.081915
C23	H47	1.081941
C23	C24	1.388650
C24	H48	1.082288

Solvation input


CPCM Dielectric	-0.02993723Eh
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	-1856.32209127	Eh
Nuclear Repulsion	2498.62134312	Eh
Electronic Energy	-4354.94343440	Eh
One Electron Energy	-7509.48646087	Eh
Two Electron Energy	3154.54302647	Eh
Potential Energy	-3706.93190046	Eh
Kinetic Energy	1850.60980919	Eh
Virial Ratio	2.00308670
Dispersion correction	-0.027594743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.92984	-74.26927	2.66057
y	25.94980	-27.63595	-1.68615
z	7.02973	-6.74021	0.28951
μ [Debye]			8.04009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32209127	Eh
Final Single Point Energy	-1856.34968602
CPCM Dielectric	-0.02993723	Eh
Nuclear Repulsion	2498.62134312	Eh
Dispersion correction	-0.027594743	Eh

Report data

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