pyridate_CONF375_water

Title:	pyridate_CONF375_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375518
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_CONF375_water
Cl	-6.269421	-1.545319	-0.663764
S	0.948948	-2.657200	0.668296
O	-1.253957	-1.911219	-0.276064
O	-0.803067	-0.955206	1.712741
N	-3.389512	0.954597	-0.834205
N	-4.577057	0.396313	-0.828966
C	4.334963	0.607533	0.859721
C	5.422006	0.630918	-0.206614
C	3.624453	-0.737106	0.932885
C	6.216315	1.930041	-0.315780
C	2.530774	-0.762907	1.989850
C	5.401797	3.162187	-0.728767
C	1.860187	-2.116900	2.147028
C	4.847910	3.980669	0.430644
C	-0.488836	-1.687531	0.820912
C	-2.371138	-1.140870	-0.444768
C	-2.287789	0.243755	-0.661157
C	-1.013489	0.985368	-0.676535
C	0.078981	0.542370	-1.421664
C	-0.908242	2.163629	0.061305
C	-3.597722	-1.741760	-0.436755
C	1.258321	1.273396	-1.427542
C	0.273317	2.887562	0.055574
C	1.357895	2.445930	-0.690862
C	-4.679647	-0.895599	-0.649324
H	3.592700	1.384590	0.658956
H	4.771855	0.845956	1.835527
H	4.970421	0.410714	-1.180505
H	6.121392	-0.188093	-0.008939
H	4.352699	-1.527186	1.145140
H	3.196466	-0.969393	-0.047920
H	7.009246	1.767798	-1.050403
H	6.728531	2.128764	0.632000
H	2.959568	-0.507733	2.963708
H	1.783359	0.005862	1.774372
H	6.031443	3.819713	-1.333288
H	4.584157	2.851625	-1.388306
H	2.602324	-2.901226	2.304748
H	1.180731	-2.146462	2.998156
H	5.656565	4.361367	1.057895
H	4.184061	3.402777	1.073411
H	4.283345	4.842157	0.069991
H	0.007275	-0.355452	-2.021596
H	-1.749081	2.507352	0.649721
H	-3.715025	-2.803152	-0.266546
H	2.100207	0.928057	-2.013537
H	0.347307	3.798622	0.634638
H	2.277836	3.016355	-0.700948

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	1.717477
S2	C13	1.819046
S2	C15	1.740911
O3	C16	1.367477
O3	C15	1.356025
O4	C15	1.195993
N5	N6	1.312239
N5	C17	1.322511
N6	C25	1.308370
C7	H26	1.093196
C7	C9	1.522574
C7	C8	1.522918
C7	H27	1.095407
C8	H28	1.095848
C8	H29	1.094986
C8	C10	1.526619
C9	H30	1.095272
C9	C11	1.521175
C9	H31	1.095038
C10	H33	1.095510
C10	C12	1.533682
C10	H32	1.093039
C11	H34	1.094247
C11	H35	1.093648
C11	C13	1.519108
C12	H36	1.092813
C12	H37	1.095434
C12	C14	1.523462
C13	H39	1.089474
C13	H38	1.091243
C14	H40	1.091924
C14	H42	1.091314
C14	H41	1.089864
C16	C21	1.365885
C16	C17	1.403908
C17	C18	1.474472
C18	C20	1.394196
C18	C19	1.394616
C19	C22	1.387543
C19	H43	1.082194
C20	C23	1.385710
C20	H44	1.082307
C21	H45	1.081334
C21	C25	1.389869
C22	H46	1.082322
C22	C24	1.388326
C23	H47	1.082044
C23	C24	1.388710
C24	H48	1.082487

Solvation input


CPCM Dielectric	-0.02955722Eh
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	-1856.32002870	Eh
Nuclear Repulsion	2498.03868719	Eh
Electronic Energy	-4354.35871589	Eh
One Electron Energy	-7508.05496488	Eh
Two Electron Energy	3153.69624899	Eh
Potential Energy	-3706.93535661	Eh
Kinetic Energy	1850.61532791	Eh
Virial Ratio	2.00308260
Dispersion correction	-0.027686049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.05593	-74.34102	2.71491
y	25.29932	-26.85000	-1.55069
z	8.13058	-7.68150	0.44907
μ [Debye]			8.02864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3200287	Eh
Final Single Point Energy	-1856.34771475
CPCM Dielectric	-0.02955722	Eh
Nuclear Repulsion	2498.03868719	Eh
Dispersion correction	-0.027686049	Eh

Report data

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