pyridate_CONF191_water

Title:	pyridate_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375574
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_CONF191_water
Cl	-6.150691	-0.653919	0.551457
S	0.874628	-3.035398	0.393255
O	-1.348424	-2.004562	-0.146774
O	-0.172088	-0.783893	1.336695
N	-3.068333	1.101457	-0.861511
N	-4.280775	0.824602	-0.443387
C	5.136979	0.142481	0.615227
C	4.455654	1.487944	0.372793
C	4.292043	-0.880852	1.372613
C	4.273404	2.319198	1.637583
C	3.055203	-1.320467	0.596987
C	3.386153	3.546967	1.452179
C	2.292241	-2.404557	1.336825
C	3.866581	4.510089	0.376466
C	-0.266384	-1.741430	0.626941
C	-2.326178	-1.052481	-0.236074
C	-2.088620	0.214104	-0.793305
C	-0.774204	0.646702	-1.302803
C	-0.019173	-0.163958	-2.148742
C	-0.287808	1.903665	-0.945743
C	-3.583972	-1.363953	0.197544
C	1.206682	0.278817	-2.625402
C	0.936812	2.340809	-1.424096
C	1.687985	1.528676	-2.263832
C	-4.533953	-0.361288	0.050735
H	6.070325	0.309299	1.161868
H	5.425027	-0.292170	-0.346933
H	3.483941	1.332613	-0.105315
H	5.050303	2.053058	-0.349668
H	3.991903	-0.484070	2.346583
H	4.908829	-1.759391	1.582475
H	5.257654	2.630623	2.003768
H	3.839787	1.701125	2.428988
H	2.397985	-0.467647	0.417598
H	3.355174	-1.696945	-0.384219
H	2.368141	3.220294	1.216529
H	3.317399	4.078851	2.404992
H	2.917798	-3.284969	1.495264
H	1.946957	-2.076472	2.317289
H	4.892670	4.834731	0.562719
H	3.242042	5.403820	0.341680
H	3.840483	4.060116	-0.617163
H	-0.392062	-1.129174	-2.465401
H	-0.862554	2.536937	-0.283009
H	-3.817476	-2.326234	0.632111
H	1.781698	-0.354193	-3.287773
H	1.307907	3.316467	-1.138144
H	2.645059	1.871207	-2.634696

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	1.717614
S2	C13	1.816015
S2	C15	1.740940
O3	C16	1.367639
O3	C15	1.355981
O4	C15	1.195625
N5	C17	1.323588
N5	N6	1.312056
N6	C25	1.309424
C7	C8	1.527498
C7	C9	1.527992
C7	H26	1.094431
C7	H27	1.094370
C8	H29	1.093120
C8	C10	1.524432
C8	H28	1.094048
C9	H31	1.093754
C9	H30	1.093681
C9	C11	1.524674
C10	H33	1.093782
C10	H32	1.095365
C10	C12	1.526108
C11	H35	1.092924
C11	H34	1.091521
C11	C13	1.518131
C12	H36	1.094803
C12	H37	1.093380
C12	C14	1.521701
C13	H39	1.090032
C13	H38	1.091581
C14	H40	1.092218
C14	H42	1.091080
C14	H41	1.090878
C16	C21	1.366413
C16	C17	1.403986
C17	C18	1.474591
C18	C19	1.393863
C18	C20	1.394284
C19	C22	1.387795
C19	H43	1.082110
C20	H44	1.081935
C20	C23	1.385500
C21	C25	1.389012
C21	H45	1.081368
C22	H46	1.081703
C22	C24	1.387275
C23	H47	1.082307
C23	C24	1.388876
C24	H48	1.082062

Solvation input


CPCM Dielectric	-0.02932493Eh
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	-1856.32137481	Eh
Nuclear Repulsion	2515.77135362	Eh
Electronic Energy	-4372.09272843	Eh
One Electron Energy	-7543.74366078	Eh
Two Electron Energy	3171.65093235	Eh
Potential Energy	-3706.94184909	Eh
Kinetic Energy	1850.62047428	Eh
Virial Ratio	2.00308053
Dispersion correction	-0.027624009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	71.05151	-68.62620	2.42531
y	22.89695	-24.86815	-1.97121
z	5.94719	-5.76508	0.18211
μ [Debye]			7.95747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32137481	Eh
Final Single Point Energy	-1856.34899881
CPCM Dielectric	-0.02932493	Eh
Nuclear Repulsion	2515.77135362	Eh
Dispersion correction	-0.027624009	Eh

Report data

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