pyridate_CONF200_gas

Title:	pyridate_CONF200_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375919
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_CONF200_gas
Cl	-6.142494	-1.113722	0.113955
S	1.116392	-1.000311	1.839398
O	-1.234026	-0.458320	1.096737
O	-0.308965	-2.134359	-0.089967
N	-3.155882	0.137462	-1.910815
N	-4.351591	-0.245274	-1.538508
C	4.871448	-0.303061	0.938220
C	5.631910	1.020820	0.978526
C	3.701283	-0.300857	-0.037377
C	4.788374	2.239091	1.350605
C	2.978235	-1.635744	-0.161530
C	4.067810	2.119731	2.688071
C	2.337895	-2.141976	1.124111
C	3.332050	3.394395	3.075073
C	-0.231206	-1.317365	0.770899
C	-2.284353	-0.383877	0.226254
C	-2.127194	0.107866	-1.079081
C	-0.835150	0.582819	-1.608857
C	-0.027751	1.453107	-0.879753
C	-0.426745	0.173769	-2.875447
C	-3.528245	-0.775581	0.636197
C	1.172377	1.900391	-1.409445
C	0.779784	0.611445	-3.394938
C	1.583858	1.473167	-2.662331
C	-4.540802	-0.662786	-0.311894
H	4.525266	-0.547494	1.947100
H	5.568433	-1.101928	0.664796
H	6.094740	1.196255	0.002500
H	6.458006	0.929755	1.690213
H	4.061982	-0.014540	-1.030028
H	2.975689	0.466614	0.242478
H	4.054122	2.441874	0.563444
H	5.440291	3.117859	1.373787
H	2.215666	-1.567269	-0.939420
H	3.682374	-2.406705	-0.492243
H	3.351031	1.293995	2.654241
H	4.790935	1.861232	3.468247
H	1.852871	-3.105503	0.971747
H	3.075833	-2.277600	1.916028
H	4.017252	4.238838	3.164405
H	2.817152	3.285456	4.029611
H	2.582482	3.659301	2.327122
H	-0.341640	1.810626	0.092027
H	-1.057859	-0.493058	-3.446910
H	-3.709747	-1.163701	1.628595
H	1.785863	2.586363	-0.839815
H	1.091684	0.280728	-4.376583
H	2.525189	1.816921	-3.070373

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	1.717588
S2	C13	1.818544
S2	C15	1.748781
O3	C15	1.360065
O3	C16	1.366188
O4	C15	1.189376
N5	N6	1.309511
N5	C17	1.323199
N6	C25	1.309465
C7	H27	1.094869
C7	C8	1.527281
C7	H26	1.094271
C7	C9	1.523509
C8	H28	1.094356
C8	H29	1.094178
C8	C10	1.527802
C9	H30	1.094275
C9	H31	1.092619
C9	C11	1.523199
C10	H32	1.095385
C10	H33	1.094425
C10	C12	1.523901
C11	C13	1.522885
C11	H35	1.095246
C11	H34	1.091473
C12	H36	1.093964
C12	H37	1.094717
C12	C14	1.521802
C13	H39	1.090907
C13	H38	1.089425
C14	H40	1.091131
C14	H41	1.090014
C14	H42	1.091539
C16	C21	1.367023
C16	C17	1.403713
C17	C18	1.474999
C18	C19	1.393157
C18	C20	1.392252
C19	C22	1.385981
C19	H43	1.081990
C20	C23	1.384609
C20	H44	1.081450
C21	H45	1.080941
C21	C25	1.391715
C22	H46	1.082313
C22	C24	1.386204
C23	C24	1.387737
C23	H47	1.081796
C24	H48	1.082021

Total SCF energy

	Value	Units
Total Energy	-1856.30784316	Eh
Nuclear Repulsion	2529.21532171	Eh
Electronic Energy	-4385.52316487	Eh
One Electron Energy	-7570.09776015	Eh
Two Electron Energy	3184.57459528	Eh
Potential Energy	-3706.95889028	Eh
Kinetic Energy	1850.65104712	Eh
Virial Ratio	2.00305665
Dispersion correction	-0.027820233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	71.18336	-69.30477	1.87859
y	17.17791	-17.27062	-0.09271
z	10.92353	-9.92902	0.99452
μ [Debye]			5.40797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30784316	Eh
Final Single Point Energy	-1856.33566339
Nuclear Repulsion	2529.21532171	Eh
Dispersion correction	-0.027820233	Eh

Report data

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