pyridate_CONF95_gas

Title:	pyridate_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375832
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_CONF95_gas
Cl	-6.422266	-1.239964	-0.162988
S	0.894492	-2.801853	0.163995
O	-1.443810	-2.019609	-0.382949
O	-0.695238	-1.225179	1.586907
N	-3.373962	1.041580	-0.443429
N	-4.594832	0.583016	-0.329433
C	3.969349	1.181152	1.869139
C	4.754975	1.375190	0.577895
C	3.534791	-0.258509	2.132397
C	5.198621	2.819339	0.374582
C	2.542899	-0.777539	1.098260
C	5.892389	3.082831	-0.959129
C	2.047248	-2.176697	1.422500
C	7.201777	2.325762	-1.135995
C	-0.520975	-1.875557	0.606807
C	-2.500234	-1.155432	-0.369716
C	-2.327362	0.232757	-0.492025
C	-1.011385	0.879897	-0.660996
C	-0.081084	0.407653	-1.584295
C	-0.710980	2.015976	0.086901
C	-3.769636	-1.653051	-0.263922
C	1.126997	1.065788	-1.757503
C	0.501875	2.662299	-0.079540
C	1.423165	2.191124	-1.004624
C	-4.792180	-0.710025	-0.267383
H	3.082401	1.823571	1.854118
H	4.578663	1.526353	2.709907
H	4.147913	1.067761	-0.279788
H	5.625785	0.711891	0.586280
H	3.077921	-0.313671	3.125087
H	4.416115	-0.908523	2.165829
H	5.863929	3.114058	1.193410
H	4.322956	3.472373	0.455085
H	1.695131	-0.091335	1.041373
H	2.996219	-0.787623	0.105140
H	5.211287	2.830210	-1.778492
H	6.084766	4.154813	-1.051224
H	2.867802	-2.897042	1.428256
H	1.562735	-2.226499	2.397814
H	7.051980	1.245948	-1.152721
H	7.897315	2.548037	-0.324586
H	7.691606	2.597652	-2.071113
H	-0.303617	-0.456395	-2.196455
H	-1.433964	2.388250	0.799673
H	-3.963212	-2.712119	-0.168344
H	1.836192	0.697383	-2.486715
H	0.726858	3.540956	0.510365
H	2.367911	2.702512	-1.138538

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	1.717240
S2	C13	1.817554
S2	C15	1.748615
O3	C16	1.364921
O3	C15	1.360879
O4	C15	1.189098
N5	C17	1.323604
N5	N6	1.309122
N6	C25	1.309485
C7	H27	1.094220
C7	C9	1.526686
C7	C8	1.523867
C7	H26	1.095265
C8	H29	1.094690
C8	H28	1.094832
C8	C10	1.524377
C9	C11	1.524035
C9	H31	1.095613
C9	H30	1.094169
C10	C12	1.526279
C10	H32	1.095433
C10	H33	1.095319
C11	C13	1.519357
C11	H35	1.091736
C11	H34	1.092164
C12	H37	1.092994
C12	H36	1.095022
C12	C14	1.522804
C13	H38	1.091897
C13	H39	1.090170
C14	H42	1.090093
C14	H41	1.091588
C14	H40	1.090283
C16	C17	1.404248
C16	C21	1.367552
C17	C18	1.476190
C18	C19	1.393182
C18	C20	1.392935
C19	C22	1.386579
C19	H43	1.082053
C20	C23	1.384360
C20	H44	1.081359
C21	C25	1.391009
C21	H45	1.080848
C22	C24	1.385974
C22	H46	1.081864
C23	H47	1.081963
C23	C24	1.388006
C24	H48	1.082587

Total SCF energy

	Value	Units
Total Energy	-1856.30846933	Eh
Nuclear Repulsion	2488.73923535	Eh
Electronic Energy	-4345.04770468	Eh
One Electron Energy	-7489.12755002	Eh
Two Electron Energy	3144.07984535	Eh
Potential Energy	-3706.96178316	Eh
Kinetic Energy	1850.65331383	Eh
Virial Ratio	2.00305576
Dispersion correction	-0.027487427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	80.96785	-79.07636	1.89149
y	24.19602	-25.01353	-0.81752
z	5.12770	-5.09260	0.03510
μ [Debye]			5.23839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30846933	Eh
Final Single Point Energy	-1856.33595676
Nuclear Repulsion	2488.73923535	Eh
Dispersion correction	-0.027487427	Eh

Report data

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