pyridate_CONF118_gas

Title:	pyridate_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375957
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_CONF118_gas
Cl	-6.246486	-1.406528	-0.267249
S	1.002156	-2.771352	0.417682
O	-1.226584	-1.927941	-0.375938
O	-0.689434	-1.137707	1.663996
N	-3.315684	1.017298	-0.603781
N	-4.512370	0.499915	-0.485776
C	3.689124	1.008927	1.375226
C	4.682466	0.764026	0.243638
C	2.572798	-0.028040	1.461042
C	5.747899	1.848115	0.099618
C	3.066626	-1.438552	1.751611
C	5.222821	3.193347	-0.388007
C	1.958905	-2.464968	1.935176
C	6.321703	4.234942	-0.538590
C	-0.418624	-1.794298	0.710163
C	-2.331457	-1.125452	-0.422008
C	-2.228676	0.261456	-0.602511
C	-0.943515	0.960230	-0.789323
C	0.010125	0.489325	-1.689139
C	-0.702027	2.143907	-0.097079
C	-3.574177	-1.685206	-0.312587
C	1.183806	1.197316	-1.895607
C	0.477155	2.840998	-0.296583
C	1.420875	2.372113	-1.199121
C	-4.644094	-0.797829	-0.371185
H	3.223036	1.989485	1.251391
H	4.230652	1.050901	2.327172
H	4.135788	0.660782	-0.700826
H	5.187762	-0.192756	0.401051
H	2.011770	-0.017326	0.522432
H	1.864798	0.271221	2.238077
H	6.515592	1.500850	-0.598872
H	6.258779	1.984609	1.059244
H	3.738902	-1.781172	0.961405
H	3.658972	-1.435816	2.673326
H	4.722788	3.051727	-1.351914
H	4.459950	3.571808	0.297543
H	2.373679	-3.435500	2.209486
H	1.261499	-2.173297	2.720644
H	6.822587	4.420546	0.412747
H	5.926568	5.187036	-0.893058
H	7.081907	3.908124	-1.249817
H	-0.169763	-0.413183	-2.258035
H	-1.444899	2.514214	0.596056
H	-3.714469	-2.747925	-0.173674
H	1.912120	0.830468	-2.606613
H	0.657684	3.757360	0.249454
H	2.338835	2.922135	-1.358475

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	1.717259
S2	C13	1.819898
S2	C15	1.748941
O3	C16	1.366329
O3	C15	1.360248
O4	C15	1.189221
N5	N6	1.309071
N5	C17	1.323966
N6	C25	1.309436
C7	H27	1.096000
C7	C9	1.526057
C7	C8	1.525515
C7	H26	1.092734
C8	H28	1.096143
C8	H29	1.093405
C8	C10	1.526807
C9	C11	1.522446
C9	H30	1.093552
C9	H31	1.092980
C10	H32	1.094456
C10	C12	1.524183
C10	H33	1.095678
C11	C13	1.521273
C11	H35	1.095646
C11	H34	1.092597
C12	H37	1.093245
C12	H36	1.095083
C12	C14	1.521557
C13	H38	1.090512
C13	H39	1.090141
C14	H41	1.090074
C14	H42	1.091130
C14	H40	1.091043
C16	C17	1.402376
C16	C21	1.367352
C17	C18	1.474728
C18	C19	1.393144
C18	C20	1.392340
C19	C22	1.386148
C19	H43	1.081907
C20	C23	1.384272
C20	H44	1.081398
C21	C25	1.391256
C21	H45	1.080903
C22	C24	1.386161
C22	H46	1.081919
C23	H47	1.081881
C23	C24	1.387456
C24	H48	1.081928

Total SCF energy

	Value	Units
Total Energy	-1856.30819934	Eh
Nuclear Repulsion	2501.64163052	Eh
Electronic Energy	-4357.94982986	Eh
One Electron Energy	-7515.08463310	Eh
Two Electron Energy	3157.13480324	Eh
Potential Energy	-3706.96433447	Eh
Kinetic Energy	1850.65613513	Eh
Virial Ratio	2.00305409
Dispersion correction	-0.027665362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.69412	-74.83604	1.85809
y	25.62258	-26.54924	-0.92666
z	6.47308	-6.26478	0.20830
μ [Debye]			5.30413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30819934	Eh
Final Single Point Energy	-1856.3358647
Nuclear Repulsion	2501.64163052	Eh
Dispersion correction	-0.027665362	Eh

Report data

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