pyridate_CONF94_gas

Title:	pyridate_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375833
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_CONF94_gas
Cl	-5.460192	-0.725509	-2.358865
S	0.941849	-2.989172	0.719191
O	-1.331027	-2.006420	0.238017
O	0.326737	-0.932080	-0.842529
N	-3.071490	1.155883	-0.048426
N	-4.042473	0.844908	-0.869858
C	4.371848	0.197645	-0.375587
C	3.401162	1.374435	-0.353227
C	4.368395	-0.624434	0.913008
C	3.526980	2.310234	-1.552002
C	3.024201	-1.245200	1.288542
C	4.819848	3.117177	-1.592776
C	2.590707	-2.336450	0.321516
C	4.866378	4.092662	-2.760064
C	-0.033077	-1.790001	-0.100594
C	-2.239841	-1.056949	-0.133261
C	-2.184686	0.258963	0.352854
C	-1.146934	0.729898	1.289437
C	-0.504053	1.939604	1.039976
C	-0.805778	-0.002632	2.423975
C	-3.254037	-1.402458	-0.983211
C	0.480259	2.396981	1.899075
C	0.172338	0.464454	3.288091
C	0.823646	1.659158	3.023446
C	-4.146403	-0.385385	-1.306100
H	5.391604	0.556998	-0.537027
H	4.146188	-0.437299	-1.238836
H	3.549322	1.948282	0.569372
H	2.375256	1.001620	-0.311716
H	4.684345	0.021694	1.737290
H	5.126590	-1.411121	0.844257
H	2.681276	3.005091	-1.543493
H	3.425390	1.733658	-2.477879
H	3.089799	-1.672377	2.292014
H	2.255352	-0.472147	1.342652
H	4.928346	3.666980	-0.652437
H	5.682316	2.447767	-1.649929
H	2.576990	-1.996664	-0.713238
H	3.260571	-3.196802	0.372034
H	4.788719	3.570933	-3.715263
H	5.795758	4.662532	-2.771578
H	4.042798	4.807113	-2.711635
H	-0.774153	2.514183	0.164395
H	-1.315280	-0.928954	2.654491
H	-3.346726	-2.399800	-1.389447
H	0.983601	3.331193	1.688502
H	0.424828	-0.109336	4.169635
H	1.593225	2.017862	3.694157

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	1.717568
S2	C15	1.749440
S2	C13	1.817395
O3	C15	1.358738
O3	C16	1.365755
O4	C15	1.189942
N5	C17	1.323598
N5	N6	1.309299
N6	C25	1.309477
C7	C8	1.525636
C7	H27	1.095114
C7	H26	1.093206
C7	C9	1.528497
C8	H29	1.092336
C8	H28	1.096559
C8	C10	1.525979
C9	H30	1.093959
C9	H31	1.094743
C9	C11	1.527493
C10	H32	1.094584
C10	C12	1.524574
C10	H33	1.095449
C11	H34	1.092584
C11	C13	1.521145
C11	H35	1.091635
C12	H37	1.093264
C12	H36	1.094666
C12	C14	1.521939
C13	H39	1.091547
C13	H38	1.089201
C14	H40	1.091163
C14	H41	1.090244
C14	H42	1.091361
C16	C21	1.367620
C16	C17	1.403914
C17	C18	1.475092
C18	C20	1.392898
C18	C19	1.392449
C19	H43	1.081544
C19	C22	1.384238
C20	C23	1.386209
C20	H44	1.082036
C21	H45	1.080884
C21	C25	1.391047
C22	C24	1.387987
C22	H46	1.081872
C23	C24	1.386202
C23	H47	1.081714
C24	H48	1.082023

Total SCF energy

	Value	Units
Total Energy	-1856.30762760	Eh
Nuclear Repulsion	2517.06142815	Eh
Electronic Energy	-4373.36905575	Eh
One Electron Energy	-7545.99817921	Eh
Two Electron Energy	3172.62912346	Eh
Potential Energy	-3706.95411158	Eh
Kinetic Energy	1850.64648398	Eh
Virial Ratio	2.00305901
Dispersion correction	-0.027293048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	68.32857	-66.72546	1.60310
y	22.35349	-23.43197	-1.07849
z	3.12032	-2.46246	0.65786
μ [Debye]			5.18792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3076276	Eh
Final Single Point Energy	-1856.33492065
Nuclear Repulsion	2517.06142815	Eh
Dispersion correction	-0.027293048	Eh

Report data

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