pyridate_CONF145_gas

Title:	pyridate_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375945
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_CONF145_gas
Cl	-5.304038	-1.250255	-2.373371
S	0.163315	-2.176769	-0.761521
O	-1.724391	-2.119948	1.062868
O	0.136314	-3.095313	1.721492
N	-2.663047	0.914918	-0.670578
N	-3.639063	0.489525	-1.427804
C	3.848867	0.562839	0.135087
C	4.048470	1.865273	-0.627503
C	2.979717	-0.435390	-0.616399
C	4.783448	2.928209	0.177400
C	2.768498	-1.728453	0.157328
C	4.965074	4.238649	-0.577084
C	1.881958	-2.735539	-0.557075
C	5.676497	5.304317	0.243558
C	-0.442223	-2.524844	0.856460
C	-2.346375	-1.251122	0.218971
C	-2.010162	0.112945	0.159541
C	-0.924166	0.741124	0.936969
C	-0.621588	0.365185	2.245041
C	-0.201582	1.780072	0.348589
C	-3.374480	-1.711672	-0.560770
C	0.397315	1.001503	2.937722
C	0.811066	2.414235	1.045476
C	1.118280	2.023089	2.341076
C	-3.997349	-0.769710	-1.370130
H	3.382922	0.776719	1.101970
H	4.823487	0.115779	0.358960
H	3.071307	2.255013	-0.932750
H	4.592768	1.667523	-1.557165
H	3.430688	-0.658901	-1.589756
H	2.010507	0.028175	-0.824755
H	5.762877	2.545431	0.483983
H	4.234848	3.119455	1.107250
H	3.734487	-2.213487	0.332156
H	2.356243	-1.512733	1.145613
H	5.524060	4.051363	-1.498757
H	3.986168	4.613164	-0.892730
H	2.229890	-2.910872	-1.577132
H	1.864725	-3.697152	-0.046327
H	5.122901	5.539030	1.154306
H	5.792642	6.231765	-0.317423
H	6.672510	4.974365	0.543172
H	-1.190416	-0.403241	2.748991
H	-0.444158	2.090012	-0.658365
H	-3.674418	-2.750142	-0.549137
H	0.617972	0.700199	3.952795
H	1.363179	3.218292	0.576953
H	1.912389	2.518093	2.884742

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	1.716057
S2	C13	1.818724
S2	C15	1.762298
O3	C16	1.361574
O3	C15	1.360331
O4	C15	1.186769
N5	C17	1.326091
N5	N6	1.306506
N6	C25	1.310484
C7	C8	1.522406
C7	H26	1.094400
C7	H27	1.095384
C7	C9	1.522043
C8	C10	1.522463
C8	H28	1.095409
C8	H29	1.095279
C9	H30	1.095790
C9	H31	1.094382
C9	C11	1.521604
C10	H33	1.096430
C10	H32	1.095351
C10	C12	1.522986
C11	H35	1.092335
C11	H34	1.094969
C11	C13	1.520048
C12	H36	1.094085
C12	H37	1.094601
C12	C14	1.521586
C13	H39	1.088972
C13	H38	1.091932
C14	H42	1.091182
C14	H40	1.091339
C14	H41	1.090114
C16	C17	1.406147
C16	C21	1.370074
C17	C18	1.475937
C18	C19	1.394251
C18	C20	1.395612
C19	C22	1.386676
C19	H43	1.080745
C20	H44	1.081139
C20	C23	1.383210
C21	H45	1.080980
C21	C25	1.389360
C22	H46	1.081595
C22	C24	1.385430
C23	C24	1.387788
C23	H47	1.082058
C24	H48	1.082225

Total SCF energy

	Value	Units
Total Energy	-1856.30656180	Eh
Nuclear Repulsion	2519.51043660	Eh
Electronic Energy	-4375.81699840	Eh
One Electron Energy	-7550.47882868	Eh
Two Electron Energy	3174.66183029	Eh
Potential Energy	-3706.95810793	Eh
Kinetic Energy	1850.65154613	Eh
Virial Ratio	2.00305569
Dispersion correction	-0.027271280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	69.87898	-68.59888	1.28010
y	30.15184	-30.63409	-0.48224
z	8.67697	-8.61436	0.06261
μ [Debye]			3.48062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3065618	Eh
Final Single Point Energy	-1856.33383308
Nuclear Repulsion	2519.5104366	Eh
Dispersion correction	-0.027271280	Eh

Report data

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