pyridate_CONF218_gas

Title:	pyridate_CONF218_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375915
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_CONF218_gas
Cl	-6.212959	-1.076716	0.282233
S	0.960510	-2.974743	0.201101
O	-1.315431	-2.099242	-0.380699
O	-0.539732	-1.237923	1.552101
N	-3.188395	0.961776	-0.842940
N	-4.391726	0.589303	-0.494059
C	3.835682	0.747055	0.961397
C	3.421078	2.205820	1.116482
C	2.696146	-0.220817	1.259182
C	4.438221	3.207385	0.579429
C	3.170124	-1.665081	1.320277
C	5.781602	3.191664	1.300182
C	2.079243	-2.687006	1.605073
C	6.740644	4.252867	0.779607
C	-0.392175	-1.943907	0.607223
C	-2.347084	-1.203833	-0.414489
C	-2.162625	0.122061	-0.836285
C	-0.867400	0.682516	-1.268198
C	0.045302	-0.050372	-2.025698
C	-0.573003	2.009531	-0.954616
C	-3.601745	-1.615165	-0.058844
C	1.234926	0.528119	-2.441943
C	0.613347	2.583306	-1.375681
C	1.524618	1.843058	-2.116152
C	-4.602248	-0.652873	-0.134806
H	4.683839	0.529138	1.618522
H	4.193436	0.575186	-0.060364
H	3.224608	2.414190	2.173601
H	2.469451	2.355557	0.600608
H	1.924993	-0.104891	0.492344
H	2.222714	0.043901	2.209546
H	4.014543	4.214789	0.644369
H	4.599282	3.019932	-0.488729
H	3.683401	-1.931203	0.391411
H	3.917787	-1.761978	2.114534
H	5.615983	3.340838	2.371851
H	6.247280	2.207313	1.202458
H	2.514851	-3.665163	1.811770
H	1.477864	-2.408963	2.470942
H	6.325638	5.255078	0.899488
H	6.949343	4.111134	-0.282187
H	7.694101	4.226757	1.307650
H	-0.171974	-1.065223	-2.327501
H	-1.284063	2.588942	-0.382218
H	-3.798530	-2.625179	0.271996
H	1.930992	-0.052759	-3.031889
H	0.828582	3.613420	-1.123975
H	2.454738	2.292697	-2.438501

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	1.716961
S2	C13	1.818102
S2	C15	1.748518
O3	C16	1.366458
O3	C15	1.361073
O4	C15	1.188689
N5	C17	1.325658
N5	N6	1.307081
N6	C25	1.310108
C7	C9	1.524465
C7	H27	1.096140
C7	C8	1.524448
C7	H26	1.094839
C8	H28	1.095226
C8	C10	1.525168
C8	H29	1.092768
C9	C11	1.521278
C9	H31	1.094260
C9	H30	1.093689
C10	H33	1.096376
C10	H32	1.094798
C10	C12	1.524600
C11	C13	1.521664
C11	H35	1.095095
C11	H34	1.094105
C12	C14	1.522140
C12	H36	1.094604
C12	H37	1.093322
C13	H38	1.090536
C13	H39	1.090272
C14	H40	1.091342
C14	H42	1.090225
C14	H41	1.091352
C16	C21	1.367425
C16	C17	1.403543
C17	C18	1.475895
C18	C19	1.394258
C18	C20	1.394981
C19	C22	1.386765
C19	H43	1.080841
C20	H44	1.081186
C20	C23	1.383452
C21	H45	1.080883
C21	C25	1.390245
C22	H46	1.081648
C22	C24	1.385325
C23	H47	1.082043
C23	C24	1.388049
C24	H48	1.082223

Total SCF energy

	Value	Units
Total Energy	-1856.30885756	Eh
Nuclear Repulsion	2485.73423596	Eh
Electronic Energy	-4342.04309352	Eh
One Electron Energy	-7483.30951707	Eh
Two Electron Energy	3141.26642354	Eh
Potential Energy	-3706.95423447	Eh
Kinetic Energy	1850.64537691	Eh
Virial Ratio	2.00306027
Dispersion correction	-0.026546544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	75.54786	-73.80633	1.74153
y	27.07385	-28.12040	-1.04655
z	9.32912	-9.17472	0.15440
μ [Debye]			5.17932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30885756	Eh
Final Single Point Energy	-1856.33540411
Nuclear Repulsion	2485.73423596	Eh
Dispersion correction	-0.026546544	Eh

Report data

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