pyridate_CONF33_water

Title:	pyridate_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375526
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_CONF33_water
Cl	-6.523780	-1.250580	0.050052
S	0.736763	-2.958468	0.326371
O	-1.582827	-2.213367	-0.323445
O	-0.714788	-0.989632	1.354675
N	-3.478660	0.780597	-1.041568
N	-4.696751	0.397626	-0.732198
C	4.094436	1.097562	0.908680
C	5.173742	1.805179	1.716807
C	3.590218	-0.186999	1.555479
C	5.659762	3.089741	1.057495
C	2.527610	-0.869717	0.703568
C	6.752452	3.802558	1.842934
C	1.985665	-2.129816	1.356753
C	7.223837	5.082954	1.169617
C	-0.608561	-1.878354	0.561576
C	-2.633650	-1.347230	-0.451841
C	-2.448556	-0.040826	-0.932195
C	-1.125754	0.488781	-1.314352
C	-0.301609	-0.210316	-2.195229
C	-0.695275	1.707583	-0.792420
C	-3.893098	-1.768830	-0.135713
C	0.934745	0.308797	-2.551510
C	0.546140	2.216307	-1.142217
C	1.363472	1.518462	-2.022784
C	-4.899003	-0.825887	-0.313301
H	4.482139	0.871277	-0.090668
H	3.249955	1.779075	0.757638
H	6.022098	1.127918	1.862964
H	4.789519	2.031896	2.717245
H	3.177709	0.038276	2.544236
H	4.428675	-0.871510	1.719016
H	4.811309	3.769196	0.920750
H	6.029996	2.862828	0.051504
H	1.713076	-0.165158	0.519733
H	2.947072	-1.123659	-0.273234
H	6.385754	4.031304	2.848249
H	7.602368	3.126511	1.976805
H	2.770988	-2.877225	1.482505
H	1.560893	-1.941290	2.343214
H	8.007226	5.576485	1.746418
H	6.404110	5.794726	1.053675
H	7.626471	4.883054	0.174567
H	-0.630226	-1.147042	-2.627173
H	-1.325645	2.250421	-0.099631
H	-4.089783	-2.764242	0.238266
H	1.563205	-0.235589	-3.244091
H	0.877245	3.157555	-0.723217
H	2.332711	1.916348	-2.293622

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	1.718223
S2	C13	1.818820
S2	C15	1.741225
O3	C16	1.367811
O3	C15	1.358194
O4	C15	1.195875
N5	C17	1.322049
N5	N6	1.313820
N6	C25	1.308956
C7	H27	1.095638
C7	H26	1.095543
C7	C9	1.524035
C7	C8	1.522725
C8	H28	1.095332
C8	H29	1.095401
C8	C10	1.523485
C9	H31	1.094673
C9	H30	1.094784
C9	C11	1.523480
C10	H33	1.095710
C10	H32	1.095550
C10	C12	1.522824
C11	C13	1.519278
C11	H35	1.092967
C11	H34	1.092549
C12	C14	1.521504
C12	H37	1.094220
C12	H36	1.094281
C13	H38	1.091406
C13	H39	1.090449
C14	H40	1.090858
C14	H41	1.091794
C14	H42	1.091878
C16	C21	1.365245
C16	C17	1.404169
C17	C18	1.475240
C18	C19	1.394237
C18	C20	1.393988
C19	C22	1.387439
C19	H43	1.082599
C20	H44	1.082588
C20	C23	1.386459
C21	C25	1.390152
C21	H45	1.081384
C22	C24	1.388037
C22	H46	1.082121
C23	C24	1.389395
C23	H47	1.082192
C24	H48	1.082169

Solvation input


CPCM Dielectric	-0.02934291Eh
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	-1856.32432420	Eh
Nuclear Repulsion	2429.43261419	Eh
Electronic Energy	-4285.75693839	Eh
One Electron Energy	-7371.03544548	Eh
Two Electron Energy	3085.27850709	Eh
Potential Energy	-3706.92311374	Eh
Kinetic Energy	1850.59878954	Eh
Virial Ratio	2.00309388
Dispersion correction	-0.025113326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	84.31277	-81.70208	2.61069
y	31.78392	-33.47484	-1.69092
z	12.38024	-12.14224	0.23801
μ [Debye]			7.92925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3243242	Eh
Final Single Point Energy	-1856.34943753
CPCM Dielectric	-0.02934291	Eh
Nuclear Repulsion	2429.43261419	Eh
Dispersion correction	-0.025113326	Eh

Report data

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