pyridate_CONF399_water

Title:	pyridate_CONF399_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375513
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_CONF399_water
Cl	-5.649179	-1.993280	-1.825685
S	0.488730	-2.020076	2.310636
O	-1.652684	-1.370061	1.194688
O	-0.028272	-1.822937	-0.295347
N	-3.124791	0.818556	-1.276607
N	-4.122973	0.086896	-1.711804
C	3.963405	0.634492	0.387046
C	3.876123	1.470180	-0.884218
C	2.908468	-0.464351	0.437042
C	4.719857	2.740448	-0.853671
C	3.137292	-1.434467	1.585997
C	6.221827	2.517586	-0.696309
C	2.117893	-2.555090	1.703080
C	6.836984	1.699312	-1.822321
C	-0.393813	-1.729093	0.839548
C	-2.477269	-0.898177	0.209709
C	-2.299745	0.381651	-0.337953
C	-1.206297	1.289343	0.054839
C	-0.534793	2.008561	-0.934333
C	-0.848485	1.471707	1.390978
C	-3.512738	-1.674814	-0.225386
C	0.480250	2.887202	-0.593209
C	0.172967	2.348745	1.726475
C	0.842709	3.053970	0.737318
C	-4.316664	-1.104716	-1.205094
H	3.845494	1.282888	1.262610
H	4.959830	0.188845	0.472264
H	2.833796	1.753399	-1.052070
H	4.153185	0.850303	-1.742696
H	2.909542	-1.019378	-0.506455
H	1.922663	0.004158	0.521744
H	4.365409	3.376980	-0.036000
H	4.542531	3.305953	-1.774177
H	4.112473	-1.913841	1.456595
H	3.190621	-0.891621	2.533802
H	6.714994	3.492242	-0.651375
H	6.431912	2.035109	0.262438
H	1.981160	-3.093747	0.765066
H	2.443247	-3.285614	2.444063
H	6.454104	0.677741	-1.842809
H	7.920965	1.635234	-1.718329
H	6.626910	2.147067	-2.796090
H	-0.800518	1.873728	-1.974415
H	-1.382048	0.961859	2.181594
H	-3.686525	-2.668855	0.163108
H	0.994938	3.437931	-1.369491
H	0.439061	2.484008	2.766331
H	1.644028	3.732427	0.999841

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	1.717637
S2	C15	1.740015
S2	C13	1.819213
O3	C15	1.356387
O3	C16	1.368502
O4	C15	1.195999
N5	C17	1.323880
N5	N6	1.311903
N6	C25	1.309279
C7	H26	1.095871
C7	H27	1.094864
C7	C9	1.524089
C7	C8	1.523845
C8	C10	1.525254
C8	H28	1.093084
C8	H29	1.094530
C9	H30	1.094643
C9	C11	1.521047
C9	H31	1.094754
C10	C12	1.526546
C10	H32	1.095168
C10	H33	1.094793
C11	H35	1.093554
C11	H34	1.094314
C11	C13	1.519434
C12	H36	1.093246
C12	H37	1.093671
C12	C14	1.521806
C13	H38	1.090283
C13	H39	1.090218
C14	H42	1.092173
C14	H41	1.090841
C14	H40	1.091157
C16	C21	1.365529
C16	C17	1.403356
C17	C18	1.474388
C18	C19	1.395225
C18	C20	1.395189
C19	C22	1.385167
C19	H43	1.081924
C20	C23	1.387486
C20	H44	1.081530
C21	H45	1.081317
C21	C25	1.389653
C22	C24	1.389061
C22	H46	1.082044
C23	C24	1.387202
C23	H47	1.081851
C24	H48	1.082282

Solvation input


CPCM Dielectric	-0.02950241Eh
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	-1856.32135959	Eh
Nuclear Repulsion	2498.43372112	Eh
Electronic Energy	-4354.75508071	Eh
One Electron Energy	-7509.23495098	Eh
Two Electron Energy	3154.47987027	Eh
Potential Energy	-3706.93579383	Eh
Kinetic Energy	1850.61443424	Eh
Virial Ratio	2.00308380
Dispersion correction	-0.027190920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	75.81094	-73.72545	2.08549
y	21.87704	-22.89207	-1.01502
z	2.69650	-0.54353	2.15297
μ [Debye]			8.04383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32135959	Eh
Final Single Point Energy	-1856.34855051
CPCM Dielectric	-0.02950241	Eh
Nuclear Repulsion	2498.43372112	Eh
Dispersion correction	-0.027190920	Eh

Report data

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