pyridate_CONF371_gas

Title:	pyridate_CONF371_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375879
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_CONF371_gas
Cl	-6.447202	-1.226642	0.232117
S	0.858602	-2.788597	0.432307
O	-1.506322	-2.153243	-0.151496
O	-0.502953	-0.633164	1.176837
N	-3.491302	0.654607	-1.284601
N	-4.684472	0.314050	-0.867571
C	3.578318	0.875764	2.056469
C	4.755389	1.701038	2.572265
C	3.912037	0.024043	0.835686
C	5.243330	2.775605	1.607789
C	2.722751	-0.740577	0.260418
C	6.378519	3.620350	2.174369
C	2.173554	-1.800549	1.202944
C	6.861197	4.688418	1.204156
C	-0.466030	-1.654441	0.568849
C	-2.568483	-1.329673	-0.385951
C	-2.438635	-0.124789	-1.094408
C	-1.156866	0.355945	-1.644971
C	-0.776828	1.678314	-1.432235
C	-0.333822	-0.478040	-2.397585
C	-3.810200	-1.706610	0.047024
C	0.416689	2.153111	-1.948416
C	0.853760	0.005166	-2.925163
C	1.234856	1.318158	-2.696969
C	-4.847391	-0.828324	-0.248528
H	2.742269	1.540277	1.814231
H	3.223946	0.234749	2.868536
H	5.586207	1.031558	2.821204
H	4.464451	2.177863	3.513117
H	4.718427	-0.674528	1.086435
H	4.305881	0.661105	0.040130
H	4.404282	3.427558	1.339739
H	5.580077	2.320227	0.671450
H	1.930281	-0.035846	-0.000810
H	3.021287	-1.223209	-0.672914
H	6.051657	4.090971	3.106349
H	7.213558	2.967215	2.445192
H	2.944436	-2.526839	1.469666
H	1.786670	-1.380426	2.130237
H	6.057883	5.379847	0.944883
H	7.222759	4.244501	0.275193
H	7.676509	5.275869	1.626414
H	-1.418779	2.328708	-0.854005
H	-0.625454	-1.500586	-2.598890
H	-3.971542	-2.624859	0.593899
H	0.707686	3.179643	-1.769423
H	1.480189	-0.647840	-3.517976
H	2.164835	1.692124	-3.104556

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	1.717286
S2	C15	1.749172
S2	C13	1.816375
O3	C16	1.364340
O3	C15	1.360113
O4	C15	1.189125
N5	C17	1.323533
N5	N6	1.309025
N6	C25	1.309494
C7	C8	1.527291
C7	H27	1.093587
C7	H26	1.095096
C7	C9	1.525486
C8	C10	1.524137
C8	H29	1.094171
C8	H28	1.095643
C9	H31	1.092644
C9	H30	1.095966
C9	C11	1.526427
C10	C12	1.524225
C10	H32	1.095854
C10	H33	1.094303
C11	C13	1.521024
C11	H35	1.092321
C11	H34	1.092197
C12	H37	1.094176
C12	H36	1.094034
C12	C14	1.521532
C13	H38	1.092198
C13	H39	1.089061
C14	H40	1.091151
C14	H41	1.091220
C14	H42	1.090016
C16	C21	1.367995
C16	C17	1.403751
C17	C18	1.475519
C18	C20	1.392609
C18	C19	1.392245
C19	H43	1.081417
C19	C22	1.384326
C20	C23	1.386426
C20	H44	1.082208
C21	C25	1.390864
C21	H45	1.080872
C22	H46	1.081890
C22	C24	1.388119
C23	C24	1.386093
C23	H47	1.081784
C24	H48	1.082053

Total SCF energy

	Value	Units
Total Energy	-1856.30838521	Eh
Nuclear Repulsion	2436.54726881	Eh
Electronic Energy	-4292.85565402	Eh
One Electron Energy	-7384.89097175	Eh
Two Electron Energy	3092.03531773	Eh
Potential Energy	-3706.95915466	Eh
Kinetic Energy	1850.65076945	Eh
Virial Ratio	2.00305710
Dispersion correction	-0.024789477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	81.51467	-79.61082	1.90385
y	30.16394	-30.99443	-0.83049
z	13.25567	-12.96815	0.28751
μ [Debye]			5.32991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30838521	Eh
Final Single Point Energy	-1856.33317469
Nuclear Repulsion	2436.54726881	Eh
Dispersion correction	-0.024789477	Eh

Report data

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