pyridate_CONF420_gas

Title:	pyridate_CONF420_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375870
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_CONF420_gas
Cl	-5.872332	-1.565568	-1.753428
S	0.280996	-1.567292	2.470131
O	-1.770624	-0.969370	1.122961
O	-0.172350	-1.961099	-0.113827
N	-2.697634	0.539186	-2.032552
N	-3.852957	-0.031915	-2.266020
C	4.725142	-0.181732	-0.080986
C	5.058505	1.054831	0.744564
C	4.037998	-1.295055	0.705843
C	5.764087	2.133830	-0.067980
C	2.652872	-0.899525	1.204256
C	6.200258	3.348562	0.746556
C	1.930636	-2.051642	1.881915
C	5.049257	4.120861	1.378371
C	-0.554793	-1.547952	0.934011
C	-2.477557	-0.654634	-0.001975
C	-2.004582	0.280986	-0.935560
C	-0.723858	0.997893	-0.778121
C	0.164461	1.050851	-1.849066
C	-0.394887	1.640158	0.413212
C	-3.688591	-1.249336	-0.221878
C	1.367849	1.724437	-1.725123
C	0.804725	2.325984	0.528562
C	1.690556	2.364994	-0.536699
C	-4.342064	-0.875024	-1.391641
H	5.646468	-0.574818	-0.521256
H	4.085691	0.106415	-0.922459
H	5.692197	0.765909	1.591301
H	4.142523	1.464584	1.178369
H	4.669576	-1.594251	1.549481
H	3.947700	-2.177236	0.065085
H	5.108024	2.460813	-0.883289
H	6.643280	1.697841	-0.552487
H	2.720067	-0.066069	1.906348
H	2.060541	-0.541661	0.359369
H	6.896245	3.027920	1.527786
H	6.767739	4.021669	0.098947
H	1.828089	-2.915821	1.225381
H	2.460278	-2.382138	2.777592
H	4.328759	4.443258	0.623217
H	5.407018	5.015959	1.887450
H	4.510892	3.524831	2.115944
H	-0.091274	0.555917	-2.776000
H	-1.082411	1.630973	1.248904
H	-4.102239	-1.978038	0.460864
H	2.054756	1.753486	-2.560689
H	1.044832	2.832606	1.453808
H	2.629226	2.895751	-0.442614

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	1.717399
S2	C13	1.817115
S2	C15	1.748880
O3	C15	1.359671
O3	C16	1.365392
O4	C15	1.189503
N5	C17	1.323019
N5	N6	1.309746
N6	C25	1.309426
C7	C8	1.523730
C7	H27	1.095447
C7	H26	1.094164
C7	C9	1.526681
C8	H29	1.093210
C8	H28	1.096360
C8	C10	1.523914
C9	H31	1.094060
C9	H30	1.095506
C9	C11	1.524281
C10	H33	1.094447
C10	H32	1.096387
C10	C12	1.526200
C11	H35	1.092134
C11	H34	1.091832
C11	C13	1.519283
C12	H36	1.094317
C12	C14	1.523299
C12	H37	1.092934
C13	H38	1.090118
C13	H39	1.091781
C14	H40	1.092389
C14	H41	1.090117
C14	H42	1.090460
C16	C17	1.403806
C16	C21	1.366979
C17	C18	1.476142
C18	C20	1.392839
C18	C19	1.392422
C19	C22	1.384638
C19	H43	1.081465
C20	C23	1.386626
C20	H44	1.082199
C21	H45	1.080855
C21	C25	1.391216
C22	H46	1.082061
C22	C24	1.388094
C23	H47	1.081849
C23	C24	1.386001
C24	H48	1.082431

Total SCF energy

	Value	Units
Total Energy	-1856.30855484	Eh
Nuclear Repulsion	2500.15782028	Eh
Electronic Energy	-4356.46637511	Eh
One Electron Energy	-7511.98046790	Eh
Two Electron Energy	3155.51409279	Eh
Potential Energy	-3706.96528258	Eh
Kinetic Energy	1850.65672774	Eh
Virial Ratio	2.00305396
Dispersion correction	-0.027932787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.22174	-75.71508	1.50666
y	23.19088	-23.43550	-0.24463
z	13.20027	-11.74055	1.45972
μ [Debye]			5.36835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30855484	Eh
Final Single Point Energy	-1856.33648762
Nuclear Repulsion	2500.15782028	Eh
Dispersion correction	-0.027932787	Eh

Report data

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