pyridate_CONF97_gas

Title:	pyridate_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375830
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_CONF97_gas
Cl	-6.398320	-1.910102	-0.471409
S	0.346993	0.026653	2.055457
O	-1.619602	-0.927678	0.801706
O	-1.509775	1.318705	0.665630
N	-3.323786	-0.698143	-2.384065
N	-4.535903	-1.069603	-2.058013
C	4.113938	1.504259	1.616538
C	5.386331	0.727017	1.304361
C	3.019316	1.301524	0.575950
C	6.492294	0.952125	2.327158
C	1.752511	2.109036	0.830231
C	7.763624	0.167964	2.027441
C	0.991528	1.726301	2.091648
C	8.868050	0.417041	3.044135
C	-1.066814	0.287852	1.059844
C	-2.596282	-0.978089	-0.150800
C	-2.345078	-0.656289	-1.493526
C	-1.024665	-0.222482	-1.987285
C	-0.948643	0.874935	-2.841167
C	0.144336	-0.892125	-1.632945
C	-3.853344	-1.381448	0.204689
C	0.277990	1.310060	-3.312249
C	1.369799	-0.460051	-2.115849
C	1.441121	0.645975	-2.948165
C	-4.791433	-1.416039	-0.821242
H	4.348857	2.571724	1.691723
H	3.757339	1.205203	2.607863
H	5.749180	1.007926	0.309783
H	5.153290	-0.341716	1.248311
H	2.767023	0.239106	0.503423
H	3.406459	1.579848	-0.408291
H	6.127275	0.681251	3.324035
H	6.728975	2.020689	2.375825
H	2.009216	3.170150	0.916008
H	1.085473	2.028315	-0.030139
H	7.530607	-0.900598	1.994137
H	8.122410	0.428370	1.027000
H	1.628048	1.761839	2.976589
H	0.155466	2.400494	2.271449
H	8.551660	0.137125	4.050370
H	9.150347	1.470756	3.072191
H	9.764888	-0.157088	2.810620
H	-1.856172	1.389164	-3.126018
H	0.106050	-1.768836	-1.000109
H	-4.104589	-1.641045	1.223196
H	0.326013	2.169619	-3.967343
H	2.270719	-0.992079	-1.841099
H	2.399537	0.985383	-3.318416

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	1.717139
S2	C13	1.818114
S2	C15	1.748805
O3	C16	1.365179
O3	C15	1.360045
O4	C15	1.189234
N5	C17	1.323889
N5	N6	1.309015
N6	C25	1.309548
C7	H26	1.095592
C7	H27	1.095136
C7	C9	1.523851
C7	C8	1.523333
C8	C10	1.523135
C8	H29	1.095281
C8	H28	1.095333
C9	H31	1.093652
C9	C11	1.523657
C9	H30	1.094369
C10	H33	1.095543
C10	H32	1.095616
C10	C12	1.523489
C11	H34	1.095088
C11	H35	1.091647
C11	C13	1.522089
C12	H36	1.094180
C12	C14	1.521664
C12	H37	1.094267
C13	H38	1.090661
C13	H39	1.088974
C14	H40	1.091313
C14	H42	1.090171
C14	H41	1.091235
C16	C21	1.367215
C16	C17	1.403414
C17	C18	1.474950
C18	C19	1.392558
C18	C20	1.393033
C19	C22	1.384153
C19	H43	1.081286
C20	H44	1.081929
C20	C23	1.386234
C21	C25	1.390590
C21	H45	1.080681
C22	H46	1.081802
C22	C24	1.387962
C23	C24	1.386048
C23	H47	1.081757
C24	H48	1.082056

Total SCF energy

	Value	Units
Total Energy	-1856.30997459	Eh
Nuclear Repulsion	2429.80886897	Eh
Electronic Energy	-4286.11884356	Eh
One Electron Energy	-7371.31797908	Eh
Two Electron Energy	3085.19913552	Eh
Potential Energy	-3706.97103218	Eh
Kinetic Energy	1850.66105759	Eh
Virial Ratio	2.00305238
Dispersion correction	-0.025053939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	87.85546	-86.08735	1.76811
y	20.45462	-20.12981	0.32481
z	17.98466	-16.83098	1.15367
μ [Debye]			5.42939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30997459	Eh
Final Single Point Energy	-1856.33502853
Nuclear Repulsion	2429.80886897	Eh
Dispersion correction	-0.025053939	Eh

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