pyridate_CONF71_water

Title:	pyridate_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375471
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_CONF71_water
Cl	-6.037024	-0.331797	0.726221
S	0.914549	-2.999757	0.362247
O	-1.345792	-1.995594	-0.087207
O	-0.092389	-0.720996	1.281492
N	-2.958850	1.107925	-1.014012
N	-4.159192	0.936211	-0.510577
C	5.150162	0.249490	0.484838
C	4.405268	1.559900	0.244323
C	4.354307	-0.826931	1.218218
C	3.910825	2.240720	1.513972
C	3.087590	-1.251528	0.483822
C	3.264277	3.594601	1.251267
C	2.364631	-2.350723	1.242114
C	2.799386	4.286357	2.522927
C	-0.219543	-1.703111	0.610989
C	-2.288431	-1.012618	-0.215644
C	-2.021271	0.180720	-0.904569
C	-0.711705	0.489462	-1.508307
C	-0.046747	-0.437181	-2.309782
C	-0.134736	1.738912	-1.282636
C	-3.533406	-1.215754	0.309017
C	1.181250	-0.117224	-2.871492
C	1.091909	2.053118	-1.844918
C	1.753929	1.124920	-2.639207
C	-4.440120	-0.181176	0.112191
H	6.060470	0.458279	1.055336
H	5.483021	-0.151392	-0.477702
H	3.559457	1.392837	-0.429531
H	5.073271	2.244230	-0.288511
H	4.094822	-0.483323	2.224171
H	4.994731	-1.702931	1.357845
H	4.749063	2.367114	2.208790
H	3.188168	1.598108	2.027783
H	2.422743	-0.395508	0.351488
H	3.344000	-1.607258	-0.517821
H	3.973694	4.239495	0.723318
H	2.414415	3.463475	0.573874
H	3.006834	-3.225207	1.367410
H	2.059726	-2.034220	2.240127
H	2.066237	3.680960	3.059631
H	2.334996	5.250453	2.310678
H	3.634137	4.467785	3.202802
H	-0.491559	-1.400020	-2.524965
H	-0.638699	2.461711	-0.654489
H	-3.788132	-2.118016	0.848670
H	1.686561	-0.840255	-3.497978
H	1.534729	3.022454	-1.657438
H	2.713318	1.370869	-3.075255

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	1.717505
S2	C15	1.740497
S2	C13	1.816081
O3	C16	1.367957
O3	C15	1.357004
O4	C15	1.195948
N5	C17	1.323156
N5	N6	1.312918
N6	C25	1.309700
C7	H26	1.094405
C7	H27	1.094525
C7	C9	1.526405
C7	C8	1.526397
C8	H29	1.094736
C8	H28	1.094251
C8	C10	1.523154
C9	H30	1.094230
C9	H31	1.094082
C9	C11	1.524530
C10	C12	1.523165
C10	H32	1.096080
C10	H33	1.095073
C11	H35	1.093425
C11	H34	1.091927
C11	C13	1.518521
C12	C14	1.520450
C12	H36	1.094482
C12	H37	1.094678
C13	H38	1.092175
C13	H39	1.090491
C14	H41	1.090958
C14	H42	1.091767
C14	H40	1.091817
C16	C21	1.366198
C16	C17	1.403584
C17	C18	1.474715
C18	C20	1.394613
C18	C19	1.393987
C19	H43	1.082229
C19	C22	1.387756
C20	H44	1.082121
C20	C23	1.385476
C21	C25	1.389684
C21	H45	1.081752
C22	C24	1.387386
C22	H46	1.081942
C23	H47	1.082058
C23	C24	1.389502
C24	H48	1.082153

Solvation input


CPCM Dielectric	-0.02929326Eh
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	-1856.32274328	Eh
Nuclear Repulsion	2521.77187541	Eh
Electronic Energy	-4378.09461870	Eh
One Electron Energy	-7555.81292450	Eh
Two Electron Energy	3177.71830580	Eh
Potential Energy	-3706.92884562	Eh
Kinetic Energy	1850.60610234	Eh
Virial Ratio	2.00308906
Dispersion correction	-0.027231367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	67.76046	-65.36628	2.39419
y	21.16563	-23.19140	-2.02577
z	8.66914	-8.47745	0.19169
μ [Debye]			7.98652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32274328	Eh
Final Single Point Energy	-1856.34997465
CPCM Dielectric	-0.02929326	Eh
Nuclear Repulsion	2521.77187541	Eh
Dispersion correction	-0.027231367	Eh

Report data

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