pyridate_CONF97_water

Title:	pyridate_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375458
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_CONF97_water
Cl	-6.377848	-2.090652	-0.176053
S	0.414395	0.047097	1.949035
O	-1.564525	-0.908013	0.731923
O	-1.428405	1.331629	0.531351
N	-3.508278	-0.767006	-2.318828
N	-4.675192	-1.197420	-1.898619
C	4.246389	1.430196	1.567428
C	5.519377	0.610854	1.396353
C	3.187297	1.151818	0.507213
C	6.573268	0.950470	2.442920
C	1.930672	2.002207	0.663410
C	7.857042	0.141448	2.313053
C	1.127703	1.720163	1.923448
C	8.889862	0.510087	3.367618
C	-0.992144	0.300481	0.951103
C	-2.612277	-0.985750	-0.142972
C	-2.474235	-0.659643	-1.501306
C	-1.216154	-0.157681	-2.084811
C	-1.239811	1.012692	-2.840963
C	-0.010222	-0.828804	-1.892946
C	-3.817483	-1.438569	0.313996
C	-0.069725	1.511773	-3.390282
C	1.157791	-0.328890	-2.451016
C	1.131441	0.842435	-3.195510
C	-4.822602	-1.529770	-0.641086
H	4.498052	2.496274	1.546214
H	3.841943	1.236615	2.566007
H	5.931758	0.775922	0.395156
H	5.277124	-0.455836	1.453458
H	2.921139	0.089183	0.514070
H	3.611374	1.344552	-0.482359
H	6.152073	0.797689	3.442780
H	6.813258	2.017482	2.378185
H	2.211126	3.059793	0.691277
H	1.287675	1.882489	-0.211940
H	7.624749	-0.925351	2.385564
H	8.282382	0.291820	1.316125
H	1.746472	1.768401	2.819754
H	0.320921	2.438290	2.063784
H	8.508354	0.331841	4.374974
H	9.161599	1.565624	3.303860
H	9.806135	-0.071113	3.255972
H	-2.172805	1.542256	-2.984399
H	0.021079	-1.752504	-1.329342
H	-3.976680	-1.700272	1.351080
H	-0.096070	2.425794	-3.968664
H	2.090090	-0.857955	-2.305283
H	2.044473	1.232060	-3.625985

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	1.717450
S2	C13	1.818959
S2	C15	1.743107
O3	C16	1.367212
O3	C15	1.355034
O4	C15	1.195735
N5	C17	1.322541
N5	N6	1.312829
N6	C25	1.309036
C7	H26	1.095585
C7	H27	1.094628
C7	C9	1.524213
C7	C8	1.523511
C8	H29	1.095342
C8	H28	1.095309
C8	C10	1.523590
C9	H31	1.093728
C9	C11	1.525341
C9	H30	1.095482
C10	H32	1.095658
C10	H33	1.095582
C10	C12	1.522977
C11	H34	1.094495
C11	H35	1.092710
C11	C13	1.520527
C12	H36	1.094202
C12	C14	1.521420
C12	H37	1.094254
C13	H38	1.090214
C13	H39	1.089173
C14	H40	1.091827
C14	H42	1.090786
C14	H41	1.091817
C16	C21	1.366157
C16	C17	1.403735
C17	C18	1.474860
C18	C19	1.393592
C18	C20	1.393374
C19	H43	1.082354
C19	C22	1.385617
C20	C23	1.387664
C20	H44	1.082521
C21	C25	1.389519
C21	H45	1.081377
C22	H46	1.081968
C22	C24	1.388794
C23	C24	1.388153
C23	H47	1.081818
C24	H48	1.082009

Solvation input


CPCM Dielectric	-0.02975354Eh
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	-1856.32302588	Eh
Nuclear Repulsion	2414.68296941	Eh
Electronic Energy	-4271.00599529	Eh
One Electron Energy	-7341.37957497	Eh
Two Electron Energy	3070.37357968	Eh
Potential Energy	-3706.93111322	Eh
Kinetic Energy	1850.60808734	Eh
Virial Ratio	2.00308814
Dispersion correction	-0.024518845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	88.84492	-86.31146	2.53346
y	21.04675	-20.72054	0.32621
z	17.73380	-15.92400	1.80980
μ [Debye]			7.95718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32302588	Eh
Final Single Point Energy	-1856.34754473
CPCM Dielectric	-0.02975354	Eh
Nuclear Repulsion	2414.68296941	Eh
Dispersion correction	-0.024518845	Eh

Report data

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