pyridate_CONF236_gas

Title:	pyridate_CONF236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375906
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_CONF236_gas
Cl	-5.847574	-0.126756	0.832733
S	0.963778	-3.103901	0.365274
O	-1.276796	-2.042021	-0.084184
O	0.112553	-0.687897	1.062596
N	-2.821806	1.047287	-1.175456
N	-3.991110	0.972163	-0.593794
C	3.959363	0.448683	1.470982
C	3.367665	1.577023	0.631852
C	4.391713	-0.761474	0.642269
C	2.857864	2.761676	1.445902
C	3.238130	-1.541856	0.013996
C	3.926307	3.488854	2.254260
C	2.477676	-2.365637	1.042833
C	3.386484	4.726810	2.955925
C	-0.101657	-1.725733	0.522525
C	-2.183812	-1.035912	-0.256478
C	-1.917446	0.087002	-1.056324
C	-0.646404	0.297561	-1.774483
C	-0.018516	-0.730468	-2.474883
C	-0.073845	1.567777	-1.772538
C	-3.406895	-1.138369	0.347291
C	1.169718	-0.492226	-3.148518
C	1.115649	1.799405	-2.440513
C	1.743693	0.769179	-3.126441
C	-4.285111	-0.083986	0.122875
H	3.232210	0.149764	2.233731
H	4.829982	0.816021	2.020560
H	2.535934	1.196123	0.034458
H	4.121624	1.923421	-0.084902
H	4.990587	-1.436478	1.262102
H	5.060049	-0.421026	-0.153837
H	2.061184	2.421269	2.116048
H	2.384628	3.475388	0.763392
H	2.555191	-0.858624	-0.493238
H	3.618973	-2.212384	-0.759349
H	4.356611	2.814663	2.999754
H	4.751452	3.772221	1.592551
H	3.077174	-3.209279	1.389555
H	2.203192	-1.783873	1.921940
H	4.158990	5.228034	3.539625
H	2.573209	4.470700	3.637234
H	2.994876	5.449758	2.238318
H	-0.461539	-1.716249	-2.524019
H	-0.564361	2.369959	-1.238606
H	-3.666513	-1.980549	0.973129
H	1.644999	-1.297132	-3.693029
H	1.556508	2.787159	-2.422275
H	2.674946	0.951344	-3.646223

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	1.716688
S2	C15	1.749065
S2	C13	1.815491
O3	C16	1.365510
O3	C15	1.359811
O4	C15	1.189397
N5	C17	1.324465
N5	N6	1.308146
N6	C25	1.309772
C7	H27	1.093138
C7	H26	1.095395
C7	C9	1.529108
C7	C8	1.525581
C8	H29	1.096441
C8	C10	1.525115
C8	H28	1.092584
C9	H31	1.093784
C9	C11	1.527899
C9	H30	1.094748
C10	H33	1.095060
C10	C12	1.524402
C10	H32	1.095295
C11	C13	1.521647
C11	H35	1.092113
C11	H34	1.091099
C12	H36	1.093369
C12	C14	1.521932
C12	H37	1.094998
C13	H38	1.091488
C13	H39	1.089321
C14	H42	1.091316
C14	H41	1.091417
C14	H40	1.090274
C16	C21	1.367833
C16	C17	1.404151
C17	C18	1.475003
C18	C20	1.393297
C18	C19	1.393430
C19	C22	1.386522
C19	H43	1.081872
C20	H44	1.081289
C20	C23	1.383741
C21	H45	1.080899
C21	C25	1.390449
C22	H46	1.081785
C22	C24	1.386029
C23	H47	1.081826
C23	C24	1.387913
C24	H48	1.081938

Total SCF energy

	Value	Units
Total Energy	-1856.30768240	Eh
Nuclear Repulsion	2524.62407881	Eh
Electronic Energy	-4380.93176121	Eh
One Electron Energy	-7561.16412331	Eh
Two Electron Energy	3180.23236210	Eh
Potential Energy	-3706.95994982	Eh
Kinetic Energy	1850.65226742	Eh
Virial Ratio	2.00305590
Dispersion correction	-0.027272252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	64.76153	-63.12688	1.63465
y	21.96167	-23.15850	-1.19683
z	10.46547	-10.32560	0.13987
μ [Debye]			5.16181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3076824	Eh
Final Single Point Energy	-1856.33495465
Nuclear Repulsion	2524.62407881	Eh
Dispersion correction	-0.027272252	Eh

Report data

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