pyridate_CONF246_gas

Title:	pyridate_CONF246_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375901
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_CONF246_gas
Cl	-6.362150	-1.388391	-0.241278
S	0.977201	-2.706219	0.174776
O	-1.352654	-1.936366	-0.408606
O	-0.628846	-1.110550	1.558923
N	-3.420665	1.035468	-0.458548
N	-4.620006	0.519184	-0.366039
C	4.375051	1.077934	1.709175
C	5.495414	0.807014	0.709026
C	3.636229	-0.185345	2.149879
C	6.271146	2.053380	0.289018
C	2.700259	-0.728329	1.074422
C	5.481129	3.066528	-0.536830
C	2.113284	-2.079731	1.446933
C	5.029620	2.533063	-1.889932
C	-0.442485	-1.772376	0.588842
C	-2.445711	-1.119016	-0.396668
C	-2.336673	0.276880	-0.501388
C	-1.048955	0.983362	-0.642461
C	-0.087521	0.564788	-1.559545
C	-0.804232	2.113040	0.134145
C	-3.691978	-1.676459	-0.312640
C	1.100549	1.266950	-1.693726
C	0.388590	2.803679	0.006228
C	1.343867	2.383163	-0.908639
C	-4.757364	-0.782316	-0.319420
H	3.649502	1.784169	1.293135
H	4.803706	1.569161	2.587867
H	5.099844	0.302886	-0.177378
H	6.196454	0.097451	1.159688
H	3.051947	0.027077	3.049300
H	4.367764	-0.949699	2.435640
H	7.150167	1.745604	-0.285900
H	6.658174	2.547667	1.185567
H	1.895567	-0.009551	0.905691
H	3.226861	-0.827183	0.122209
H	4.614408	3.418955	0.030223
H	6.105825	3.949385	-0.694177
H	2.893077	-2.839603	1.525949
H	1.587127	-2.052045	2.401246
H	4.523997	3.304202	-2.472221
H	4.338338	1.694356	-1.790867
H	5.879838	2.184741	-2.479109
H	-0.270100	-0.292376	-2.194333
H	-1.553036	2.442486	0.841304
H	-3.836926	-2.744590	-0.232436
H	1.836581	0.941512	-2.417048
H	0.571696	3.675717	0.619816
H	2.273669	2.927229	-1.012860

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	1.717199
S2	C13	1.817018
S2	C15	1.749006
O3	C16	1.364909
O3	C15	1.360222
O4	C15	1.189034
N5	C17	1.323756
N5	N6	1.309017
N6	C25	1.309558
C7	H27	1.094143
C7	C9	1.528382
C7	C8	1.526076
C7	H26	1.094659
C8	H28	1.093770
C8	H29	1.094547
C8	C10	1.526956
C9	H31	1.095920
C9	H30	1.093374
C9	C11	1.525608
C10	C12	1.527292
C10	H33	1.094491
C10	H32	1.094502
C11	C13	1.519734
C11	H35	1.092608
C11	H34	1.092081
C12	H36	1.094056
C12	C14	1.522935
C12	H37	1.092904
C13	H38	1.091662
C13	H39	1.090101
C14	H41	1.091382
C14	H42	1.091480
C14	H40	1.090583
C16	C17	1.404059
C16	C21	1.367839
C17	C18	1.475546
C18	C19	1.393055
C18	C20	1.392544
C19	C22	1.386559
C19	H43	1.082137
C20	C23	1.384258
C20	H44	1.081349
C21	H45	1.080901
C21	C25	1.390894
C22	C24	1.386181
C22	H46	1.082057
C23	H47	1.081882
C23	C24	1.387937
C24	H48	1.082313

Total SCF energy

	Value	Units
Total Energy	-1856.30724921	Eh
Nuclear Repulsion	2495.36861514	Eh
Electronic Energy	-4351.67586436	Eh
One Electron Energy	-7502.38538083	Eh
Two Electron Energy	3150.70951648	Eh
Potential Energy	-3706.95326172	Eh
Kinetic Energy	1850.64601251	Eh
Virial Ratio	2.00305906
Dispersion correction	-0.027646355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.58347	-76.60272	1.98074
y	23.42539	-24.19499	-0.76961
z	4.43430	-4.35805	0.07625
μ [Debye]			5.40480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30724921	Eh
Final Single Point Energy	-1856.33489557
Nuclear Repulsion	2495.36861514	Eh
Dispersion correction	-0.027646355	Eh

Report data

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