pyridate_CONF115_gas

Title:	pyridate_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375959
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_CONF115_gas
Cl	-6.364631	-1.866881	-0.494631
S	0.386570	-0.054976	2.082898
O	-1.570737	-0.940558	0.764843
O	-1.464676	1.310559	0.758758
N	-3.327126	-0.512343	-2.372298
N	-4.532328	-0.912050	-2.052005
C	4.144309	1.334381	1.657730
C	5.386174	0.543698	1.265376
C	3.032655	1.248789	0.619785
C	6.509991	0.648344	2.287556
C	1.796464	2.076737	0.949073
C	7.751343	-0.148702	1.907375
C	1.043215	1.636831	2.196732
C	8.862200	-0.043096	2.941880
C	-1.021981	0.258901	1.094517
C	-2.562967	-0.935086	-0.173261
C	-2.335635	-0.523711	-1.495947
C	-1.023530	-0.050261	-1.975412
C	0.145863	-0.759160	-1.711873
C	-0.956468	1.126995	-2.715824
C	-3.812144	-1.368096	0.174934
C	1.365151	-0.288313	-2.173544
C	0.264692	1.600890	-3.163815
C	1.428875	0.896156	-2.891082
C	-4.766437	-1.339804	-0.836758
H	4.415180	2.384317	1.814986
H	3.789292	0.967429	2.626687
H	5.746814	0.891631	0.291239
H	5.116354	-0.508814	1.127042
H	2.743907	0.203818	0.472048
H	3.418948	1.586812	-0.346004
H	6.146080	0.307693	3.263210
H	6.781949	1.701068	2.421083
H	2.087659	3.121846	1.098717
H	1.113107	2.072916	0.097625
H	7.479009	-1.199303	1.768542
H	8.120782	0.196337	0.936853
H	1.688280	1.622222	3.076255
H	0.215001	2.308608	2.418554
H	9.179936	0.992017	3.077286
H	9.739461	-0.620557	2.649671
H	8.533486	-0.413563	3.914261
H	0.110804	-1.693829	-1.167663
H	-1.865569	1.672602	-2.928772
H	-4.046301	-1.694969	1.178219
H	2.267264	-0.850198	-1.972038
H	0.307266	2.522179	-3.729386
H	2.382776	1.265821	-3.243798

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	1.717290
S2	C13	1.818338
S2	C15	1.749123
O3	C16	1.365500
O3	C15	1.359603
O4	C15	1.189411
N5	C17	1.323320
N5	N6	1.309529
N6	C25	1.309430
C7	H26	1.095658
C7	H27	1.095248
C7	C9	1.523296
C7	C8	1.523598
C8	C10	1.522750
C8	H29	1.095318
C8	H28	1.095473
C9	H31	1.093723
C9	C11	1.523843
C9	H30	1.094151
C10	H33	1.095454
C10	H32	1.095616
C10	C12	1.523409
C11	H34	1.095190
C11	H35	1.091767
C11	C13	1.522352
C12	H36	1.094168
C12	C14	1.521630
C12	H37	1.094281
C13	H38	1.090818
C13	H39	1.089233
C14	H42	1.091249
C14	H41	1.090153
C14	H40	1.091215
C16	C21	1.367180
C16	C17	1.403712
C17	C18	1.475012
C18	C20	1.392350
C18	C19	1.392649
C19	H43	1.082127
C19	C22	1.386182
C20	C23	1.384379
C20	H44	1.081434
C21	C25	1.391041
C21	H45	1.080859
C22	C24	1.386322
C22	H46	1.081724
C23	H47	1.081876
C23	C24	1.387932
C24	H48	1.082122

Total SCF energy

	Value	Units
Total Energy	-1856.30993643	Eh
Nuclear Repulsion	2433.22397252	Eh
Electronic Energy	-4289.53390895	Eh
One Electron Energy	-7378.15813577	Eh
Two Electron Energy	3088.62422683	Eh
Potential Energy	-3706.96716663	Eh
Kinetic Energy	1850.65723020	Eh
Virial Ratio	2.00305443
Dispersion correction	-0.025171663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	87.69276	-85.91508	1.77768
y	17.97738	-17.72588	0.25150
z	17.95493	-16.80022	1.15470
μ [Debye]			5.42586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30993643	Eh
Final Single Point Energy	-1856.33510809
Nuclear Repulsion	2433.22397252	Eh
Dispersion correction	-0.025171663	Eh

Report data

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