pyridate_CONF452_gas

Title:	pyridate_CONF452_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375864
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_CONF452_gas
Cl	-6.104609	-0.880144	1.111878
S	0.345143	2.196746	-1.033979
O	-1.881636	1.049643	-0.845293
O	-0.209825	-0.153273	0.073576
N	-3.491688	-2.153239	-1.363201
N	-4.525331	-2.054228	-0.567820
C	4.190493	1.529280	2.635434
C	5.614317	1.058541	2.903456
C	3.787146	1.378668	1.174369
C	6.036842	1.195795	4.360295
C	2.356667	1.825273	0.893386
C	7.456023	0.706064	4.621127
C	2.009423	1.641128	-0.573853
C	7.876180	0.846433	6.077125
C	-0.587769	0.820063	-0.494463
C	-2.760999	0.010218	-0.750677
C	-2.618212	-1.167101	-1.501815
C	-1.506406	-1.403966	-2.441368
C	-0.881922	-2.649037	-2.447898
C	-1.078122	-0.423285	-3.333460
C	-3.841947	0.134972	0.078465
C	0.170418	-2.898798	-3.310955
C	-0.026196	-0.678796	-4.199433
C	0.604743	-1.913028	-4.186009
C	-4.710207	-0.949999	0.111958
H	4.087995	2.576897	2.937573
H	3.494752	0.964201	3.264381
H	6.307901	1.622538	2.270375
H	5.711706	0.011978	2.595256
H	3.903541	0.331997	0.874515
H	4.479434	1.951410	0.547513
H	5.338895	0.639858	4.995584
H	5.951843	2.243698	4.667870
H	1.664333	1.249046	1.510075
H	2.230150	2.874728	1.171992
H	7.538480	-0.341276	4.315333
H	8.152476	1.259489	3.984072
H	2.672995	2.235741	-1.205483
H	2.116453	0.601488	-0.885599
H	7.217164	0.278731	6.735975
H	7.842964	1.888143	6.400525
H	8.892013	0.485183	6.238277
H	-1.221228	-3.416158	-1.765389
H	-1.573911	0.537504	-3.377101
H	-4.001592	1.019222	0.679255
H	0.654466	-3.866280	-3.300066
H	0.294741	0.089372	-4.890367
H	1.428720	-2.108831	-4.859295

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	1.717288
S2	C13	1.813906
S2	C15	1.748330
O3	C16	1.364784
O3	C15	1.360103
O4	C15	1.188652
N5	N6	1.307995
N5	C17	1.324629
N6	C25	1.309809
C7	H26	1.095123
C7	C9	1.523182
C7	C8	1.523386
C7	H27	1.094963
C8	C10	1.523071
C8	H29	1.095338
C8	H28	1.095419
C9	H31	1.095557
C9	C11	1.524689
C9	H30	1.094980
C10	H33	1.095412
C10	C12	1.523793
C10	H32	1.095348
C11	C13	1.518973
C11	H35	1.093153
C11	H34	1.091636
C12	H36	1.094180
C12	C14	1.521895
C12	H37	1.094150
C13	H38	1.092176
C13	H39	1.090638
C14	H42	1.090132
C14	H40	1.091179
C14	H41	1.091261
C16	C21	1.368024
C16	C17	1.403808
C17	C18	1.474780
C18	C19	1.392919
C18	C20	1.393194
C19	H43	1.081398
C19	C22	1.383715
C20	C23	1.386270
C20	H44	1.082047
C21	H45	1.080895
C21	C25	1.390021
C22	C24	1.387840
C22	H46	1.081870
C23	H47	1.081884
C23	C24	1.386215
C24	H48	1.081939

Total SCF energy

	Value	Units
Total Energy	-1856.31096525	Eh
Nuclear Repulsion	2340.78381452	Eh
Electronic Energy	-4197.09477978	Eh
One Electron Energy	-7193.41201257	Eh
Two Electron Energy	2996.31723279	Eh
Potential Energy	-3706.96559953	Eh
Kinetic Energy	1850.65463428	Eh
Virial Ratio	2.00305639
Dispersion correction	-0.021591049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.25372	-84.52328	1.73043
y	13.60634	-12.25086	1.35548
z	29.63077	-29.70749	-0.07672
μ [Debye]			5.59057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31096525	Eh
Final Single Point Energy	-1856.3325563
Nuclear Repulsion	2340.78381452	Eh
Dispersion correction	-0.021591049	Eh

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