pyridate_CONF1_gas

Title:	pyridate_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293231
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
pyridate_CONF1_gas
Cl	-5.633678	0.093260	1.216399
S	1.042787	-3.081870	0.342522
O	-1.184741	-1.947780	0.012034
O	0.272778	-0.675419	1.161092
N	-2.679471	1.216286	-0.923873
N	-3.819802	1.164083	-0.284903
C	4.429191	0.155470	1.358706
C	3.473352	1.259553	0.919918
C	4.621189	-0.943916	0.314376
C	3.508651	2.475588	1.837755
C	3.334345	-1.608438	-0.170068
C	2.488585	3.550706	1.469459
C	2.620209	-2.390041	0.922280
C	1.049626	3.165420	1.786563
C	0.017266	-1.686515	0.588168
C	-2.066121	-0.908676	-0.088365
C	-1.801135	0.226300	-0.871992
C	-0.557425	0.420050	-1.641439
C	0.015295	-0.607288	-2.388761
C	0.045194	1.676554	-1.639988
C	-3.259381	-0.986959	0.575001
C	1.178970	-0.382312	-3.108062
C	1.212893	1.893701	-2.350455
C	1.785689	0.863866	-3.083461
C	-4.111410	0.101341	0.422708
H	4.079381	-0.270369	2.304794
H	5.409408	0.588931	1.580779
H	2.456777	0.864972	0.868709
H	3.722884	1.575882	-0.099905
H	5.303904	-1.705212	0.705312
H	5.122768	-0.513246	-0.557157
H	4.514533	2.906498	1.814159
H	3.341374	2.160151	2.873785
H	2.661150	-0.855567	-0.584511
H	3.565457	-2.288586	-0.993456
H	2.733329	4.474499	2.000225
H	2.582585	3.784525	0.403682
H	3.210819	-3.249797	1.244103
H	2.418701	-1.786727	1.806651
H	0.354975	3.955075	1.497405
H	0.919657	2.993577	2.856489
H	0.741297	2.254107	1.273718
H	-0.453129	-1.581014	-2.439533
H	-0.404516	2.480499	-1.073666
H	-3.515418	-1.835960	1.192989
H	1.610027	-1.186084	-3.689741
H	1.677140	2.870764	-2.331216
H	2.698106	1.034702	-3.639429

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	1.716773
S2	C13	1.817418
S2	C15	1.749014
O3	C16	1.366253
O3	C15	1.358312
O4	C15	1.189892
N5	C17	1.324477
N5	N6	1.308191
N6	C25	1.309645
C7	C9	1.528443
C7	C8	1.524848
C7	H26	1.094892
C7	H27	1.094546
C8	C10	1.523946
C8	H29	1.096526
C8	H28	1.091669
C9	C11	1.527168
C9	H30	1.094761
C9	H31	1.093905
C10	C12	1.527107
C10	H33	1.095829
C10	H32	1.094550
C11	C13	1.521222
C11	H35	1.092695
C11	H34	1.091682
C12	C14	1.523024
C12	H37	1.095166
C12	H36	1.093163
C13	H38	1.091591
C13	H39	1.089360
C14	H41	1.091404
C14	H40	1.090737
C14	H42	1.090215
C16	C17	1.404443
C16	C21	1.367498
C17	C18	1.475263
C18	C20	1.393540
C18	C19	1.393529
C19	C22	1.386415
C19	H43	1.081731
C20	C23	1.383993
C20	H44	1.081336
C21	C25	1.390519
C21	H45	1.080864
C22	C24	1.386244
C22	H46	1.081762
C23	C24	1.387787
C23	H47	1.081918
C24	H48	1.082031

Total SCF energy

	Value	Units
Total Energy	-1856.30784295	Eh
Nuclear Repulsion	2579.28774523	Eh
Electronic Energy	-4435.59558817	Eh
One Electron Energy	-7670.51115420	Eh
Two Electron Energy	3234.91556603	Eh
Potential Energy	-3706.95564326	Eh
Kinetic Energy	1850.64780032	Eh
Virial Ratio	2.00305841
Dispersion correction	-0.029451928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	58.88676	-57.30241	1.58435
y	16.21827	-17.46216	-1.24389
z	4.88531	-4.87488	0.01042
μ [Debye]			5.12002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30784295	Eh
Nuclear Repulsion	2579.28774523	Eh
Dispersion correction	-0.029451928	Eh

Report data

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