pyridate_CONF185_water

Title:	pyridate_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375578
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_CONF185_water
Cl	-6.360136	-1.376048	-0.061363
S	0.845867	-0.753937	1.830828
O	-1.507033	-0.462126	0.976528
O	-0.397005	-2.112723	-0.078572
N	-3.352373	-0.246337	-2.127128
N	-4.549547	-0.627821	-1.743587
C	4.904401	-0.117805	0.960993
C	5.653501	1.187796	1.208746
C	3.615820	0.042774	0.160723
C	4.946732	2.136182	2.170288
C	2.858700	-1.265688	-0.036876
C	5.770670	3.374525	2.499120
C	2.201256	-1.805864	1.224625
C	5.076330	4.300990	3.485402
C	-0.420119	-1.241311	0.740138
C	-2.533014	-0.520469	0.073858
C	-2.349457	-0.159211	-1.271121
C	-1.053286	0.307904	-1.796730
C	-0.519086	-0.281575	-2.940365
C	-0.351546	1.328568	-1.157199
C	-3.773200	-0.905950	0.496154
C	0.709424	0.135042	-3.428969
C	0.873539	1.747791	-1.654987
C	1.409405	1.148047	-2.785957
C	-4.758482	-0.920232	-0.485009
H	4.696039	-0.589169	1.927159
H	5.558762	-0.811385	0.423970
H	5.831807	1.696513	0.254967
H	6.642561	0.953305	1.614582
H	3.861488	0.455861	-0.821861
H	2.956579	0.777301	0.633844
H	4.718715	1.599658	3.098286
H	3.982439	2.446685	1.755974
H	2.105999	-1.149878	-0.819956
H	3.549505	-2.035788	-0.394425
H	6.737810	3.066179	2.907921
H	5.992119	3.920107	1.576741
H	1.815277	-2.815010	1.086544
H	2.902836	-1.851050	2.058549
H	4.868787	3.790405	4.427837
H	4.123734	4.659170	3.090293
H	5.686122	5.176010	3.714429
H	-1.054952	-1.080045	-3.436874
H	-0.764899	1.813775	-0.282418
H	-3.969606	-1.192463	1.520208
H	1.122945	-0.335569	-4.311033
H	1.409619	2.543987	-1.155967
H	2.369597	1.469817	-3.167256

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	1.718296
S2	C13	1.819646
S2	C15	1.740649
O3	C16	1.367792
O3	C15	1.358084
O4	C15	1.195901
N5	C17	1.321431
N5	N6	1.313720
N6	C25	1.308884
C7	C8	1.525492
C7	H26	1.095023
C7	C9	1.525339
C7	H27	1.094365
C8	H29	1.094499
C8	C10	1.524310
C8	H28	1.095573
C9	H31	1.094519
C9	H30	1.093830
C9	C11	1.524582
C10	C12	1.523318
C10	H33	1.094500
C10	H32	1.095915
C11	C13	1.521646
C11	H35	1.094581
C11	H34	1.092330
C12	H36	1.094329
C12	H37	1.094295
C12	C14	1.520920
C13	H39	1.090727
C13	H38	1.089230
C14	H40	1.091767
C14	H42	1.090853
C14	H41	1.091716
C16	C21	1.365647
C16	C17	1.404695
C17	C18	1.474626
C18	C20	1.393985
C18	C19	1.393110
C19	C22	1.386196
C19	H43	1.082233
C20	C23	1.387218
C20	H44	1.082372
C21	H45	1.081366
C21	C25	1.390563
C22	C24	1.389107
C22	H46	1.081902
C23	H47	1.081818
C23	C24	1.387782
C24	H48	1.082078

Solvation input


CPCM Dielectric	-0.02970102Eh
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	-1856.32197323	Eh
Nuclear Repulsion	2467.54837844	Eh
Electronic Energy	-4323.87035167	Eh
One Electron Energy	-7447.09392867	Eh
Two Electron Energy	3123.22357700	Eh
Potential Energy	-3706.92966777	Eh
Kinetic Energy	1850.60769454	Eh
Virial Ratio	2.00308779
Dispersion correction	-0.025886418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.74489	-76.15736	2.58753
y	23.03441	-22.83305	0.20136
z	14.64400	-12.81142	1.83258
μ [Debye]			8.07565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32197323	Eh
Final Single Point Energy	-1856.34785965
CPCM Dielectric	-0.02970102	Eh
Nuclear Repulsion	2467.54837844	Eh
Dispersion correction	-0.025886418	Eh

Report data

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