pyridate_CONF306_water

Title:	pyridate_CONF306_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375533
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_CONF306_water
Cl	-6.238997	-1.669763	-0.442736
S	0.978134	-2.478800	0.858636
O	-1.202933	-1.854976	-0.202814
O	-0.780862	-0.640625	1.644578
N	-3.437562	0.829663	-1.142004
N	-4.608575	0.256463	-0.989666
C	3.527494	1.499804	1.144978
C	4.473431	1.086547	0.022067
C	2.427785	0.482373	1.434880
C	5.409004	2.203268	-0.433006
C	2.956954	-0.842890	1.963425
C	6.350534	2.739147	0.643379
C	1.884478	-1.860600	2.311893
C	7.299389	1.690563	1.206478
C	-0.452708	-1.485095	0.864081
C	-2.349196	-1.149924	-0.451143
C	-2.312057	0.176519	-0.904426
C	-1.057932	0.918775	-1.129096
C	-0.908518	2.192698	-0.583699
C	-0.037697	0.383077	-1.913101
C	-3.557296	-1.765688	-0.287307
C	0.246054	2.921889	-0.821273
C	1.110730	1.122296	-2.157976
C	1.255616	2.390613	-1.613163
C	-4.668783	-0.989725	-0.594164
H	3.058606	2.452835	0.879110
H	4.092628	1.688718	2.063290
H	3.879523	0.758600	-0.837763
H	5.060763	0.214736	0.323845
H	1.852179	0.314707	0.518820
H	1.732255	0.904750	2.165396
H	4.806503	3.030675	-0.822266
H	6.007439	1.842900	-1.275815
H	3.653496	-1.291574	1.251347
H	3.530820	-0.663970	2.878273
H	6.936600	3.556710	0.215264
H	5.772886	3.183516	1.458529
H	2.332174	-2.751908	2.751748
H	1.163001	-1.474942	3.032233
H	7.889334	1.225205	0.413909
H	6.767655	0.894489	1.730228
H	7.998486	2.132582	1.917795
H	-1.693537	2.610125	0.033499
H	-0.147882	-0.595932	-2.361626
H	-3.639650	-2.784663	0.064855
H	0.356028	3.907735	-0.389194
H	1.892307	0.706546	-2.779816
H	2.154324	2.963427	-1.802573

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	1.717834
S2	C13	1.820875
S2	C15	1.742064
O3	C15	1.355697
O3	C16	1.368461
O4	C15	1.195822
N5	N6	1.312645
N5	C17	1.322801
N6	C25	1.308828
C7	H26	1.094902
C7	H27	1.094697
C7	C8	1.525289
C7	C9	1.525965
C8	H29	1.093656
C8	H28	1.095255
C8	C10	1.526255
C9	C11	1.521743
C9	H31	1.093535
C9	H30	1.094806
C10	C12	1.527170
C10	H33	1.094676
C10	H32	1.095049
C11	C13	1.519002
C11	H34	1.092494
C11	H35	1.094660
C12	H37	1.093440
C12	C14	1.522148
C12	H36	1.093236
C13	H38	1.090107
C13	H39	1.090023
C14	H42	1.090912
C14	H40	1.092135
C14	H41	1.091233
C16	C17	1.402247
C16	C21	1.365838
C17	C18	1.474534
C18	C20	1.393742
C18	C19	1.393794
C19	C22	1.386073
C19	H43	1.082328
C20	C23	1.387549
C20	H44	1.082485
C21	C25	1.389850
C21	H45	1.081254
C22	H46	1.081979
C22	C24	1.388726
C23	C24	1.387963
C23	H47	1.081848
C24	H48	1.082436

Solvation input


CPCM Dielectric	-0.03013867Eh
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	-1856.32160002	Eh
Nuclear Repulsion	2497.08974608	Eh
Electronic Energy	-4353.41134611	Eh
One Electron Energy	-7506.40694924	Eh
Two Electron Energy	3152.99560313	Eh
Potential Energy	-3706.92851290	Eh
Kinetic Energy	1850.60691287	Eh
Virial Ratio	2.00308801
Dispersion correction	-0.027678286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.99939	-76.30623	2.69316
y	23.67912	-25.15117	-1.47205
z	11.24909	-10.56950	0.67960
μ [Debye]			7.99026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32160002	Eh
Final Single Point Energy	-1856.34927831
CPCM Dielectric	-0.03013867	Eh
Nuclear Repulsion	2497.08974608	Eh
Dispersion correction	-0.027678286	Eh

Report data

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