pyridate_CONF733_water

Title:	pyridate_CONF733_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292317
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
pyridate_CONF733_water
Cl	-6.231303	-1.715100	-0.432690
S	1.057084	-1.836395	1.215084
O	-1.363873	-1.295107	0.814278
O	-0.238246	-1.714076	-1.093433
N	-3.479939	0.807233	-1.233365
N	-4.620983	0.160655	-1.173618
C	4.501770	-0.029116	0.953064
C	5.036311	1.066676	1.869284
C	4.166193	-1.302836	1.718177
C	5.610099	2.273777	1.135610
C	3.688587	-2.456583	0.842459
C	4.607395	3.008216	0.255594
C	2.415497	-2.195447	0.052393
C	5.195900	4.250783	-0.392909
C	-0.255167	-1.613531	0.098427
C	-2.453160	-0.821776	0.137486
C	-2.403460	0.371512	-0.601070
C	-1.175291	1.173655	-0.743578
C	-0.403270	1.517410	0.365083
C	-0.775186	1.585759	-2.013428
C	-3.632021	-1.507349	0.216427
C	0.761698	2.252291	0.199336
C	0.388775	2.319573	-2.173519
C	1.161641	2.650922	-1.068162
C	-4.698796	-0.941216	-0.471255
H	5.246855	-0.258482	0.182781
H	3.616644	0.335877	0.422789
H	5.816403	0.643508	2.510175
H	4.237265	1.393882	2.543445
H	3.423659	-1.078582	2.491574
H	5.056503	-1.637688	2.257024
H	6.459296	1.951981	0.522726
H	6.018381	2.974434	1.871052
H	4.463028	-2.699696	0.110143
H	3.556844	-3.352645	1.453510
H	4.236989	2.338570	-0.525076
H	3.733309	3.285264	0.854706
H	2.524143	-1.347698	-0.622638
H	2.146899	-3.073291	-0.533218
H	6.056758	4.001131	-1.016160
H	5.532072	4.969671	0.356881
H	4.466493	4.755392	-1.028320
H	-0.715851	1.234767	1.361998
H	-1.365702	1.314820	-2.878857
H	-3.723561	-2.431762	0.769734
H	1.355607	2.515816	1.064813
H	0.697043	2.627709	-3.163654
H	2.071447	3.222665	-1.195235

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	1.717254
S2	C13	1.823747
S2	C15	1.737410
O3	C16	1.366981
O3	C15	1.357595
O4	C15	1.196213
N5	C17	1.322292
N5	N6	1.312865
N6	C25	1.309003
C7	C8	1.525108
C7	C9	1.523277
C7	H26	1.095945
C7	H27	1.094468
C8	C10	1.524665
C8	H29	1.095459
C8	H28	1.094694
C9	C11	1.525163
C9	H30	1.095349
C9	H31	1.093222
C10	C12	1.522906
C10	H32	1.095589
C10	H33	1.094755
C11	C13	1.520906
C11	H34	1.093229
C11	H35	1.092551
C12	C14	1.520154
C12	H37	1.095316
C12	H36	1.093193
C13	H38	1.089105
C13	H39	1.088896
C14	H41	1.091786
C14	H40	1.091716
C14	H42	1.091060
C16	C17	1.404233
C16	C21	1.366000
C17	C18	1.473819
C18	C19	1.394028
C18	C20	1.393712
C19	C22	1.387326
C19	H43	1.082328
C20	C23	1.385250
C20	H44	1.082167
C21	C25	1.389756
C21	H45	1.081234
C22	C24	1.387592
C22	H46	1.082231
C23	C24	1.388859
C23	H47	1.081825
C24	H48	1.082028

Solvation input


CPCM Dielectric	-0.03011074Eh
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	-1856.32075377	Eh
Nuclear Repulsion	2478.22552995	Eh
Electronic Energy	-4334.54628372	Eh
One Electron Energy	-7468.33306960	Eh
Two Electron Energy	3133.78678589	Eh
Potential Energy	-3706.94452781	Eh
Kinetic Energy	1850.62377404	Eh
Virial Ratio	2.00307841
Dispersion correction	-0.025691189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.98468	-75.20082	2.78386
y	22.28947	-23.31199	-1.02252
z	7.96965	-6.47083	1.49882
μ [Debye]			8.44623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32075377	Eh
CPCM Dielectric	-0.03011074	Eh
Nuclear Repulsion	2478.22552995	Eh
Dispersion correction	-0.025691189	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License