pyridate_CONF455_water

Title:	pyridate_CONF455_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375494
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_CONF455_water
Cl	-6.347380	-2.122310	-0.032566
S	-0.072062	1.689306	1.385489
O	-2.166024	0.663337	0.434749
O	-0.513534	-0.839958	0.717970
N	-3.258007	-1.556320	-2.203830
N	-4.404218	-1.983715	-1.725572
C	4.662596	0.966323	1.328558
C	6.063353	0.366144	1.325456
C	3.706467	0.228060	0.399793
C	7.038454	1.056893	2.274423
C	2.337208	0.884646	0.253228
C	6.702483	0.881853	3.751517
C	1.599356	1.001808	1.578537
C	7.754414	1.487194	4.668695
C	-0.915517	0.283527	0.796698
C	-2.921329	-0.227763	-0.276900
C	-2.515563	-0.688044	-1.539676
C	-1.259564	-0.250761	-2.176658
C	-0.971466	1.105076	-2.320310
C	-0.350771	-1.200753	-2.637839
C	-4.114907	-0.651336	0.233899
C	0.213482	1.503185	-2.921584
C	0.836779	-0.797859	-3.228153
C	1.121029	0.554370	-3.370767
C	-4.824627	-1.537223	-0.569048
H	4.720182	2.019405	1.030497
H	4.262833	0.960149	2.346270
H	6.462105	0.407861	0.307203
H	6.004744	-0.697318	1.582521
H	3.578202	-0.800373	0.752483
H	4.153734	0.153836	-0.595906
H	7.083462	2.125433	2.036043
H	8.045112	0.666081	2.095590
H	2.448389	1.880614	-0.183459
H	1.741224	0.300506	-0.451147
H	5.731501	1.332530	3.972946
H	6.597831	-0.185587	3.970693
H	1.529022	0.047377	2.101339
H	2.093938	1.700894	2.253623
H	7.862787	2.559657	4.495364
H	8.732096	1.028967	4.507341
H	7.496978	1.350142	5.719818
H	-1.678887	1.852933	-1.985520
H	-0.565756	-2.254730	-2.518209
H	-4.476385	-0.326407	1.199856
H	0.426355	2.557479	-3.037705
H	1.543179	-1.540833	-3.573724
H	2.049257	0.867368	-3.830314

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	1.717241
S2	C13	1.817570
S2	C15	1.741926
O3	C16	1.367841
O3	C15	1.356109
O4	C15	1.195829
N5	C17	1.321449
N5	N6	1.313467
N6	C25	1.309063
C7	H27	1.093429
C7	H26	1.095965
C7	C8	1.523924
C7	C9	1.523752
C8	H29	1.095659
C8	H28	1.094341
C8	C10	1.525941
C9	H30	1.094768
C9	H31	1.094063
C9	C11	1.525600
C10	H32	1.095732
C10	C12	1.524901
C10	H33	1.094566
C11	H35	1.092044
C11	H34	1.093165
C11	C13	1.521380
C12	H37	1.094723
C12	C14	1.521253
C12	H36	1.093136
C13	H38	1.090508
C13	H39	1.090447
C14	H40	1.091772
C14	H41	1.091728
C14	H42	1.090833
C16	C17	1.403961
C16	C21	1.365635
C17	C18	1.474617
C18	C19	1.393532
C18	C20	1.393226
C19	C22	1.387128
C19	H43	1.082506
C20	C23	1.386026
C20	H44	1.082311
C21	H45	1.081350
C21	C25	1.390404
C22	H46	1.081820
C22	C24	1.387680
C23	H47	1.081864
C23	C24	1.389122
C24	H48	1.082016

Solvation input


CPCM Dielectric	-0.02973033Eh
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	-1856.32201842	Eh
Nuclear Repulsion	2410.03903301	Eh
Electronic Energy	-4266.36105144	Eh
One Electron Energy	-7332.10737687	Eh
Two Electron Energy	3065.74632543	Eh
Potential Energy	-3706.93632243	Eh
Kinetic Energy	1850.61430401	Eh
Virial Ratio	2.00308423
Dispersion correction	-0.024591836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	89.01747	-87.08083	1.93664
y	17.67225	-15.68971	1.98254
z	20.83030	-19.43022	1.40007
μ [Debye]			7.89239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32201842	Eh
Final Single Point Energy	-1856.34661026
CPCM Dielectric	-0.02973033	Eh
Nuclear Repulsion	2410.03903301	Eh
Dispersion correction	-0.024591836	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License