pyridate_CONF439_gas

Title:	pyridate_CONF439_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375867
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_CONF439_gas
Cl	-6.092302	-0.895149	1.109247
S	0.374320	2.167249	-1.006211
O	-1.862571	1.039058	-0.833366
O	-0.204245	-0.187942	0.079482
N	-3.495183	-2.143803	-1.395887
N	-4.525007	-2.051890	-0.593608
C	4.189473	1.531901	2.699037
C	5.621092	1.089626	2.974136
C	3.793204	1.358059	1.238635
C	6.043207	1.255694	4.428017
C	2.362255	1.793898	0.943203
C	7.474897	0.804002	4.689930
C	2.031118	1.605577	-0.527228
C	7.896514	0.970560	6.142706
C	-0.571483	0.794141	-0.481578
C	-2.750372	0.006002	-0.750842
C	-2.618054	-1.159808	-1.522046
C	-1.513217	-1.382124	-2.473179
C	-0.882238	-2.623457	-2.499696
C	-1.099604	-0.389317	-3.358516
C	-3.827017	0.123809	0.084384
C	0.161616	-2.858198	-3.377403
C	-0.056851	-0.630043	-4.239775
C	0.580091	-1.861142	-4.247213
C	-4.701380	-0.957293	0.103463
H	4.068986	2.581271	2.988344
H	3.502090	0.962723	3.333401
H	6.304243	1.656784	2.332389
H	5.737069	0.040602	2.681044
H	3.917264	0.308205	0.953298
H	4.485384	1.926523	0.607654
H	5.360705	0.691320	5.072688
H	5.934206	2.305283	4.722344
H	1.666844	1.214816	1.553878
H	2.226841	2.843320	1.217929
H	7.582487	-0.244245	4.395009
H	8.155290	1.367882	4.044574
H	2.703441	2.196924	-1.152708
H	2.138333	0.564924	-0.835092
H	7.255330	0.392409	6.809986
H	7.836957	2.014410	6.455396
H	8.922368	0.638027	6.303073
H	-1.209839	-3.399361	-1.821599
H	-1.600903	0.569154	-3.385106
H	-3.979738	0.998588	0.700610
H	0.651153	-3.822939	-3.382376
H	0.252001	0.146936	-4.926144
H	1.396646	-2.045709	-4.932735

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	1.717593
S2	C13	1.813803
S2	C15	1.747916
O3	C16	1.364627
O3	C15	1.360385
O4	C15	1.189176
N5	N6	1.308678
N5	C17	1.324204
N6	C25	1.309640
C7	H26	1.095168
C7	C9	1.523163
C7	C8	1.523424
C7	H27	1.094932
C8	C10	1.523000
C8	H29	1.095356
C8	H28	1.095538
C9	H31	1.095628
C9	C11	1.524746
C9	H30	1.094989
C10	H33	1.095512
C10	C12	1.523929
C10	H32	1.095412
C11	C13	1.518975
C11	H35	1.093205
C11	H34	1.091722
C12	H36	1.094247
C12	C14	1.521861
C12	H37	1.094248
C13	H38	1.092216
C13	H39	1.090520
C14	H42	1.090262
C14	H40	1.091164
C14	H41	1.091304
C16	C21	1.367715
C16	C17	1.404057
C17	C18	1.474701
C18	C19	1.392747
C18	C20	1.393041
C19	H43	1.081279
C19	C22	1.383873
C20	C23	1.386326
C20	H44	1.081977
C21	H45	1.080878
C21	C25	1.390560
C22	C24	1.387736
C22	H46	1.081849
C23	H47	1.081752
C23	C24	1.386130
C24	H48	1.082020

Total SCF energy

	Value	Units
Total Energy	-1856.31107601	Eh
Nuclear Repulsion	2338.62620782	Eh
Electronic Energy	-4194.93728383	Eh
One Electron Energy	-7189.09835560	Eh
Two Electron Energy	2994.16107177	Eh
Potential Energy	-3706.96174470	Eh
Kinetic Energy	1850.65066869	Eh
Virial Ratio	2.00305860
Dispersion correction	-0.021552141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.22590	-84.48453	1.74137
y	14.16180	-12.80097	1.36083
z	30.21886	-30.27374	-0.05488
μ [Debye]			5.61918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31107601	Eh
Final Single Point Energy	-1856.33262815
Nuclear Repulsion	2338.62620782	Eh
Dispersion correction	-0.021552141	Eh

Report data

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