pyridate_CONF2_gas

Title:	pyridate_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375921
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_CONF2_gas
Cl	-5.740586	-0.039008	1.092310
S	0.997389	-3.111353	0.309354
O	-1.227109	-1.981642	-0.028099
O	0.224978	-0.704112	1.125948
N	-2.743753	1.180888	-0.932941
N	-3.900583	1.096096	-0.327365
C	4.369634	0.117684	1.387297
C	3.508587	1.262360	0.867186
C	4.591183	-1.000875	0.369937
C	3.416387	2.428879	1.841525
C	3.315639	-1.659341	-0.151978
C	2.505586	3.544851	1.347027
C	2.566341	-2.431985	0.923281
C	2.428226	4.719534	2.310840
C	-0.027558	-1.715306	0.552059
C	-2.120106	-0.953662	-0.127913
C	-1.853884	0.201821	-0.879833
C	-0.595163	0.422112	-1.616353
C	-0.030137	-0.572495	-2.411404
C	0.029688	1.663998	-1.531865
C	-3.329863	-1.065289	0.500432
C	1.147435	-0.328919	-3.101298
C	1.210943	1.899526	-2.213594
C	1.774897	0.902917	-2.997606
C	-4.194812	0.012653	0.347043
H	3.924656	-0.282634	2.304133
H	5.347252	0.508036	1.686489
H	2.498244	0.905418	0.650843
H	3.913001	1.616861	-0.088131
H	5.245307	-1.764339	0.803434
H	5.136360	-0.593432	-0.486386
H	4.417556	2.831349	2.031815
H	3.048791	2.066685	2.807819
H	2.657877	-0.906245	-0.589595
H	3.567274	-2.345318	-0.964319
H	2.858375	3.894913	0.371399
H	1.503507	3.139171	1.177829
H	3.141891	-3.295866	1.260965
H	2.349083	-1.825446	1.801558
H	1.761717	5.499514	1.942273
H	3.409837	5.171142	2.464039
H	2.057019	4.405489	3.287642
H	-0.515507	-1.533506	-2.519472
H	-0.412993	2.440913	-0.923567
H	-3.589707	-1.932008	1.091687
H	1.572859	-1.106109	-3.721953
H	1.694329	2.863732	-2.129786
H	2.698006	1.088517	-3.530694

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	1.716831
S2	C15	1.748819
S2	C13	1.816606
O3	C16	1.365339
O3	C15	1.358838
O4	C15	1.189805
N5	N6	1.308498
N5	C17	1.324107
N6	C25	1.309674
C7	H27	1.094362
C7	H26	1.094919
C7	C9	1.528162
C7	C8	1.523877
C8	H29	1.096290
C8	H28	1.093163
C8	C10	1.522696
C9	H30	1.094840
C9	H31	1.093854
C9	C11	1.527411
C10	C12	1.522984
C10	H32	1.095688
C10	H33	1.095461
C11	H35	1.092604
C11	H34	1.091473
C11	C13	1.521384
C12	C14	1.521447
C12	H36	1.094922
C12	H37	1.094242
C13	H38	1.091595
C13	H39	1.089248
C14	H42	1.091128
C14	H41	1.091320
C14	H40	1.090158
C16	C21	1.367768
C16	C17	1.404065
C17	C18	1.474913
C18	C20	1.392788
C18	C19	1.393055
C19	C22	1.386347
C19	H43	1.082037
C20	C23	1.384049
C20	H44	1.081476
C21	C25	1.390548
C21	H45	1.080881
C22	H46	1.081768
C22	C24	1.386319
C23	H47	1.081841
C23	C24	1.387785
C24	H48	1.082017

Total SCF energy

	Value	Units
Total Energy	-1856.30921961	Eh
Nuclear Repulsion	2544.15724684	Eh
Electronic Energy	-4400.46646645	Eh
One Electron Energy	-7600.20858335	Eh
Two Electron Energy	3199.74211689	Eh
Potential Energy	-3706.96298763	Eh
Kinetic Energy	1850.65376801	Eh
Virial Ratio	2.00305592
Dispersion correction	-0.027929629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	62.15288	-60.54071	1.61217
y	19.76578	-21.00946	-1.24368
z	6.60084	-6.57432	0.02652
μ [Debye]			5.17589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30921961	Eh
Final Single Point Energy	-1856.33714924
Nuclear Repulsion	2544.15724684	Eh
Dispersion correction	-0.027929629	Eh

Report data

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