pyridate_CONF182_gas

Title:	pyridate_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375929
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_CONF182_gas
Cl	-6.142246	-1.811180	-1.352704
S	0.539215	-1.863882	1.946410
O	-1.688539	-1.248442	0.949299
O	-0.240538	-2.039417	-0.585652
N	-3.166201	0.532242	-1.832845
N	-4.308423	-0.092260	-1.966154
C	4.188672	0.816465	0.656784
C	4.572678	1.988460	1.550663
C	3.306089	-0.200600	1.366443
C	5.365552	3.084652	0.843387
C	2.845978	-1.320202	0.444271
C	6.691911	2.638345	0.231632
C	2.073187	-2.424385	1.147829
C	7.665507	2.042424	1.239057
C	-0.490218	-1.744285	0.538950
C	-2.568959	-0.864700	-0.020937
C	-2.298142	0.204485	-0.888406
C	-1.058979	1.003020	-0.832244
C	-0.546373	1.470983	0.375867
C	-0.407914	1.328877	-2.019629
C	-3.764101	-1.519288	-0.136118
C	0.600801	2.249246	0.392743
C	0.743795	2.096348	-1.997572
C	1.250383	2.560482	-0.791632
C	-4.610717	-1.063300	-1.140955
H	5.088645	0.314814	0.286978
H	3.664706	1.190009	-0.229180
H	5.131658	1.619514	2.416291
H	3.660369	2.433147	1.962027
H	2.431100	0.307970	1.781130
H	3.849943	-0.621167	2.219980
H	5.558457	3.893972	1.554434
H	4.742579	3.520777	0.055261
H	2.246322	-0.910764	-0.371491
H	3.716668	-1.789900	-0.025579
H	6.510778	1.918603	-0.571306
H	7.157874	3.502102	-0.249470
H	1.825059	-3.239088	0.468440
H	2.659917	-2.848974	1.965139
H	7.858875	2.734921	2.060246
H	8.623111	1.811003	0.772462
H	7.286958	1.116585	1.674391
H	-1.053287	1.260138	1.308046
H	-0.809329	0.974482	-2.959078
H	-4.027102	-2.347727	0.506360
H	0.982840	2.619353	1.334982
H	1.244019	2.338163	-2.925788
H	2.145079	3.169629	-0.774589

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	1.717482
S2	C15	1.747850
S2	C13	1.817956
O3	C15	1.360228
O3	C16	1.365194
O4	C15	1.189190
N5	C17	1.323977
N5	N6	1.308604
N6	C25	1.309677
C7	C9	1.522166
C7	H27	1.094992
C7	H26	1.094697
C7	C8	1.523172
C8	H28	1.094482
C8	C10	1.526606
C8	H29	1.095114
C9	H31	1.095983
C9	H30	1.093716
C9	C11	1.521713
C10	H32	1.094440
C10	C12	1.527306
C10	H33	1.095191
C11	H34	1.092106
C11	H35	1.095206
C11	C13	1.520335
C12	H37	1.093004
C12	H36	1.093411
C12	C14	1.522470
C13	H38	1.089439
C13	H39	1.092027
C14	H40	1.091464
C14	H41	1.090079
C14	H42	1.090868
C16	C17	1.403211
C16	C21	1.367522
C17	C18	1.475241
C18	C19	1.393301
C18	C20	1.392821
C19	C22	1.386357
C19	H43	1.081839
C20	C23	1.384172
C20	H44	1.081339
C21	C25	1.390820
C21	H45	1.080860
C22	H46	1.082011
C22	C24	1.386207
C23	H47	1.081796
C23	C24	1.387928
C24	H48	1.082512

Total SCF energy

	Value	Units
Total Energy	-1856.30895483	Eh
Nuclear Repulsion	2477.57526259	Eh
Electronic Energy	-4333.88421742	Eh
One Electron Energy	-7466.83424971	Eh
Two Electron Energy	3132.95003229	Eh
Potential Energy	-3706.96637301	Eh
Kinetic Energy	1850.65741818	Eh
Virial Ratio	2.00305380
Dispersion correction	-0.026885369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	82.17747	-80.51884	1.65863
y	23.93057	-24.29425	-0.36368
z	13.72960	-12.51020	1.21940
μ [Debye]			5.31367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30895483	Eh
Final Single Point Energy	-1856.3358402
Nuclear Repulsion	2477.57526259	Eh
Dispersion correction	-0.026885369	Eh

Report data

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