pyridate_CONF209_gas

Title:	pyridate_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375917
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_CONF209_gas
Cl	-5.845827	-0.281106	0.789980
S	1.159209	-2.641699	0.731435
O	-1.082748	-1.762495	0.033645
O	-0.007284	-0.343415	1.411100
N	-2.867699	1.174866	-1.102609
N	-4.044537	0.990824	-0.562276
C	3.512103	0.360852	0.027011
C	4.319979	1.092869	1.092151
C	3.902016	-1.101816	-0.162886
C	4.095958	2.603611	1.092563
C	3.824132	-1.966913	1.091156
C	2.651811	3.047722	1.318409
C	2.474001	-1.967804	1.794791
C	2.057109	2.566894	2.634579
C	-0.036786	-1.368632	0.807714
C	-2.077764	-0.847356	-0.168794
C	-1.884799	0.298869	-0.954101
C	-0.618663	0.620843	-1.638597
C	-0.175016	1.941770	-1.656251
C	0.115104	-0.350802	-2.316737
C	-3.306176	-1.064240	0.391430
C	0.985959	2.281279	-2.329162
C	1.272574	-0.004745	-2.996701
C	1.712101	1.309561	-3.002899
C	-4.268316	-0.092468	0.138912
H	3.641135	0.871893	-0.931162
H	2.442897	0.438563	0.242903
H	5.386118	0.898425	0.933424
H	4.093605	0.690691	2.084971
H	4.927451	-1.154870	-0.540783
H	3.270480	-1.535748	-0.942713
H	4.446991	3.011933	0.139455
H	4.729162	3.053504	1.863902
H	4.107995	-2.992549	0.840699
H	4.561594	-1.630685	1.825746
H	2.621041	4.140277	1.288500
H	2.021049	2.710487	0.491358
H	2.510084	-2.584355	2.692574
H	2.174957	-0.965400	2.098977
H	2.684294	2.851595	3.481820
H	1.938512	1.483417	2.656745
H	1.067433	2.993002	2.797953
H	-0.747109	2.701043	-1.140960
H	-0.226553	-1.376415	-2.351159
H	-3.509904	-1.930638	1.004796
H	1.322161	3.309604	-2.330715
H	1.825674	-0.765897	-3.530698
H	2.615798	1.577644	-3.534345

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	1.716978
S2	C15	1.748406
S2	C13	1.820313
O3	C16	1.366937
O3	C15	1.359539
O4	C15	1.189964
N5	C17	1.324960
N5	N6	1.307967
N6	C25	1.309681
C7	C9	1.525612
C7	H27	1.093549
C7	C8	1.524151
C7	H26	1.093576
C8	H29	1.094844
C8	C10	1.527261
C8	H28	1.095288
C9	H30	1.094138
C9	H31	1.093282
C9	C11	1.525477
C10	C12	1.527678
C10	H33	1.094676
C10	H32	1.094699
C11	H34	1.093269
C11	H35	1.093856
C11	C13	1.522484
C12	H37	1.093436
C12	H36	1.093397
C12	C14	1.522225
C13	H38	1.089702
C13	H39	1.089390
C14	H40	1.091894
C14	H42	1.089825
C14	H41	1.090174
C16	C21	1.367438
C16	C17	1.402774
C17	C18	1.474891
C18	C19	1.393550
C18	C20	1.393694
C19	H43	1.081347
C19	C22	1.384174
C20	C23	1.386306
C20	H44	1.081571
C21	H45	1.080911
C21	C25	1.390618
C22	H46	1.081890
C22	C24	1.387602
C23	C24	1.385865
C23	H47	1.081862
C24	H48	1.082114

Total SCF energy

	Value	Units
Total Energy	-1856.30620054	Eh
Nuclear Repulsion	2581.71781037	Eh
Electronic Energy	-4438.02401091	Eh
One Electron Energy	-7675.34658406	Eh
Two Electron Energy	3237.32257315	Eh
Potential Energy	-3706.95500731	Eh
Kinetic Energy	1850.64880676	Eh
Virial Ratio	2.00305698
Dispersion correction	-0.029721227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	62.24978	-60.55307	1.69671
y	14.91689	-16.04251	-1.12562
z	7.38054	-7.16036	0.22018
μ [Debye]			5.20561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30620054	Eh
Final Single Point Energy	-1856.33592177
Nuclear Repulsion	2581.71781037	Eh
Dispersion correction	-0.029721227	Eh

Report data

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