pyridate_CONF54_water

Title:	pyridate_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375485
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_CONF54_water
Cl	-5.050297	-2.007902	-0.047132
S	1.114654	-0.175268	2.849296
O	-0.687293	0.281490	1.170620
O	-0.096432	-1.898508	1.232538
N	-2.933004	0.764557	-1.589914
N	-3.868306	-0.122318	-1.358680
C	4.972244	-1.186976	0.629047
C	4.137858	-1.132008	-0.651232
C	4.174045	-0.991156	1.915872
C	3.312720	0.141552	-0.796679
C	3.078697	-2.031353	2.118025
C	2.545271	0.237461	-2.110801
C	2.085697	-1.672328	3.210142
C	1.452516	-0.811213	-2.261963
C	0.027930	-0.777617	1.627841
C	-1.755217	0.096462	0.346908
C	-1.879975	0.905491	-0.796826
C	-0.899218	1.923314	-1.224065
C	-0.686360	2.104838	-2.593106
C	-0.214780	2.740321	-0.323106
C	-2.737608	-0.819636	0.621277
C	0.192647	3.073092	-3.049001
C	0.664690	3.709474	-0.784948
C	0.872970	3.879106	-2.145858
C	-3.778038	-0.879618	-0.293952
H	5.746309	-0.415192	0.582238
H	5.500945	-2.144282	0.669252
H	3.483805	-2.006583	-0.704335
H	4.811990	-1.217817	-1.509447
H	3.738212	0.011674	1.916499
H	4.854804	-1.017815	2.771215
H	3.976667	1.007490	-0.704015
H	2.595594	0.223156	0.027574
H	2.536912	-2.211901	1.188520
H	3.529144	-2.989963	2.391261
H	2.095179	1.230770	-2.180934
H	3.243922	0.162587	-2.950268
H	1.393406	-2.486343	3.422285
H	2.594754	-1.432968	4.145994
H	0.874358	-0.650808	-3.173333
H	0.752624	-0.778868	-1.423491
H	1.856768	-1.823307	-2.310307
H	-1.203822	1.477163	-3.305819
H	-0.381924	2.658034	0.741147
H	-2.723916	-1.451406	1.498054
H	0.349862	3.194324	-4.112649
H	1.180774	4.340262	-0.073328
H	1.560115	4.635680	-2.501287

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	1.718310
S2	C15	1.742339
S2	C13	1.820528
O3	C15	1.357314
O3	C16	1.361322
O4	C15	1.195043
N5	C17	1.325791
N5	N6	1.309506
N6	C25	1.309694
C7	H27	1.094338
C7	C8	1.529162
C7	H26	1.094083
C7	C9	1.526888
C8	H29	1.094692
C8	H28	1.093383
C8	C10	1.524455
C9	H31	1.093506
C9	H30	1.093444
C9	C11	1.524029
C10	H32	1.095108
C10	H33	1.095592
C10	C12	1.524826
C11	H35	1.093843
C11	C13	1.519101
C11	H34	1.090921
C12	H36	1.092778
C12	H37	1.094726
C12	C14	1.522065
C13	H38	1.089446
C13	H39	1.091903
C14	H42	1.090913
C14	H40	1.091142
C14	H41	1.092671
C16	C21	1.370987
C16	C17	1.406492
C17	C18	1.476611
C18	C20	1.395594
C18	C19	1.397331
C19	C22	1.384922
C19	H43	1.081528
C20	C23	1.387812
C20	H44	1.080436
C21	H45	1.080768
C21	C25	1.386988
C22	C24	1.388584
C22	H46	1.082017
C23	H47	1.081961
C23	C24	1.387167
C24	H48	1.082082

Solvation input


CPCM Dielectric	-0.02805975Eh
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	-1856.32004270	Eh
Nuclear Repulsion	2569.66235662	Eh
Electronic Energy	-4425.98239932	Eh
One Electron Energy	-7651.34905732	Eh
Two Electron Energy	3225.36665800	Eh
Potential Energy	-3706.91480110	Eh
Kinetic Energy	1850.59475840	Eh
Virial Ratio	2.00309375
Dispersion correction	-0.028996024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	56.43365	-53.94399	2.48966
y	0.73318	-0.64028	0.09290
z	-5.37547	7.44586	2.07039
μ [Debye]			8.23383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3200427	Eh
Final Single Point Energy	-1856.34903872
CPCM Dielectric	-0.02805975	Eh
Nuclear Repulsion	2569.66235662	Eh
Dispersion correction	-0.028996024	Eh

Report data

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