pyridate_CONF18_water

Title:	pyridate_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375582
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_CONF18_water
Cl	-6.187696	-1.635681	-0.929443
S	1.091975	-2.400921	0.451048
O	-1.171995	-1.714904	-0.392584
O	-0.856172	-1.169732	1.770277
N	-3.512068	1.043534	-0.431181
N	-4.651870	0.412773	-0.593918
C	4.267366	0.930887	1.568031
C	5.420501	1.284731	0.634404
C	3.599232	-0.402022	1.253750
C	5.006842	1.556915	-0.807035
C	2.478250	-0.732872	2.228574
C	6.183545	1.930919	-1.699081
C	1.906068	-2.128722	2.054412
C	5.773058	2.214161	-3.135699
C	-0.448854	-1.651227	0.754162
C	-2.343116	-1.010547	-0.448532
C	-2.363529	0.390752	-0.368520
C	-1.143078	1.197113	-0.185932
C	-0.016238	0.988664	-0.980267
C	-1.116277	2.184083	0.797486
C	-3.517107	-1.685791	-0.625327
C	1.123455	1.754473	-0.784684
C	0.026400	2.943936	0.991761
C	1.149390	2.729436	0.203227
C	-4.655652	-0.891927	-0.701590
H	3.519498	1.730680	1.542728
H	4.640592	0.901169	2.596441
H	6.161060	0.477482	0.653435
H	5.931570	2.170256	1.024835
H	4.351835	-1.197489	1.285460
H	3.204553	-0.395090	0.233868
H	4.267786	2.366448	-0.823553
H	4.505566	0.680479	-1.229641
H	2.858912	-0.677127	3.253261
H	1.682910	0.014512	2.157148
H	6.688811	2.808111	-1.283477
H	6.920086	1.121721	-1.682276
H	2.700334	-2.876961	2.081934
H	1.200835	-2.386305	2.843843
H	6.632408	2.475881	-3.754546
H	5.064932	3.043198	-3.189697
H	5.294076	1.344682	-3.590055
H	-0.029341	0.247488	-1.768935
H	-1.984336	2.346373	1.422785
H	-3.554186	-2.764593	-0.690884
H	1.991430	1.590270	-1.409420
H	0.040943	3.702690	1.762908
H	2.041765	3.322503	0.356070

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	1.718210
S2	C15	1.740136
S2	C13	1.818685
O3	C16	1.367762
O3	C15	1.357208
O4	C15	1.195924
N5	C17	1.322570
N5	N6	1.312818
N6	C25	1.309141
C7	C8	1.525315
C7	H27	1.094444
C7	C9	1.523753
C7	H26	1.095270
C8	H29	1.094432
C8	C10	1.524121
C8	H28	1.095646
C9	H30	1.095529
C9	H31	1.093608
C9	C11	1.521954
C10	H32	1.096276
C10	C12	1.523238
C10	H33	1.094538
C11	H34	1.094529
C11	H35	1.093732
C11	C13	1.518592
C12	H36	1.094297
C12	C14	1.520722
C12	H37	1.094338
C13	H39	1.089451
C13	H38	1.091548
C14	H40	1.090849
C14	H41	1.091632
C14	H42	1.091722
C16	C21	1.365821
C16	C17	1.403730
C17	C18	1.474129
C18	C20	1.393535
C18	C19	1.394341
C19	H43	1.082364
C19	C22	1.386945
C20	C23	1.385940
C20	H44	1.082064
C21	H45	1.081428
C21	C25	1.390079
C22	H46	1.081960
C22	C24	1.388234
C23	H47	1.081937
C23	C24	1.388849
C24	H48	1.082323

Solvation input


CPCM Dielectric	-0.02975945Eh
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	-1856.32336198	Eh
Nuclear Repulsion	2490.68541448	Eh
Electronic Energy	-4347.00877646	Eh
One Electron Energy	-7493.36722644	Eh
Two Electron Energy	3146.35844998	Eh
Potential Energy	-3706.93787314	Eh
Kinetic Energy	1850.61451116	Eh
Virial Ratio	2.00308484
Dispersion correction	-0.026878809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.76046	-74.91111	2.84935
y	21.09857	-22.50932	-1.41075
z	2.93079	-2.65790	0.27288
μ [Debye]			8.11127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32336198	Eh
Final Single Point Energy	-1856.35024079
CPCM Dielectric	-0.02975945	Eh
Nuclear Repulsion	2490.68541448	Eh
Dispersion correction	-0.026878809	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License