pyridate_CONF422_gas

Title:	pyridate_CONF422_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375869
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_CONF422_gas
Cl	-4.994291	0.803564	1.587639
S	1.561094	-2.172360	-0.326079
O	-0.843823	-1.490657	-0.120283
O	0.486355	0.235362	-0.695457
N	-3.440674	0.327513	-1.868732
N	-4.217598	0.687820	-0.878269
C	4.123449	0.739122	2.450407
C	3.482761	1.791110	3.347188
C	3.200124	0.241453	1.344841
C	4.422756	2.306322	4.429910
C	3.876667	-0.795666	0.458969
C	3.783955	3.349643	5.338983
C	3.065886	-1.244155	-0.746448
C	4.730262	3.861250	6.415665
C	0.350598	-0.913760	-0.423208
C	-1.972095	-0.764195	-0.371026
C	-2.349608	-0.396032	-1.672045
C	-1.566251	-0.746697	-2.871921
C	-1.052553	-2.028151	-3.059926
C	-1.354013	0.222010	-3.850130
C	-2.778308	-0.407680	0.674179
C	-0.323853	-2.327753	-4.200549
C	-0.619854	-0.079220	-4.984099
C	-0.099408	-1.353686	-5.160744
C	-3.915540	0.320500	0.341773
H	4.451277	-0.108687	3.062054
H	5.032888	1.154125	2.002096
H	2.583404	1.374454	3.813228
H	3.140066	2.631191	2.733692
H	2.867194	1.086024	0.734894
H	2.297494	-0.186154	1.792264
H	5.316700	2.732921	3.961419
H	4.775965	1.464901	5.036606
H	4.815080	-0.383294	0.073595
H	4.154607	-1.668443	1.056755
H	3.429578	4.189572	4.733620
H	2.892683	2.922348	5.808807
H	2.778277	-0.405151	-1.380280
H	3.648297	-1.930339	-1.362711
H	5.082572	3.048329	7.053126
H	4.244778	4.595667	7.058950
H	5.609121	4.338089	5.978454
H	-1.237641	-2.808399	-2.333557
H	-1.761720	1.213965	-3.711885
H	-2.537486	-0.663472	1.696356
H	0.063871	-3.328090	-4.338935
H	-0.452889	0.683399	-5.733069
H	0.474259	-1.587913	-6.047843

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	1.717334
S2	C15	1.748945
S2	C13	1.817326
O3	C15	1.360594
O3	C16	1.365144
O4	C15	1.188710
N5	C17	1.323869
N5	N6	1.309370
N6	C25	1.309452
C7	C9	1.523968
C7	H27	1.095577
C7	H26	1.095611
C7	C8	1.523606
C8	H28	1.095280
C8	C10	1.523588
C8	H29	1.095241
C9	H30	1.093699
C9	C11	1.522529
C9	H31	1.094430
C10	H33	1.095822
C10	C12	1.524139
C10	H32	1.095722
C11	H34	1.095072
C11	C13	1.520374
C11	H35	1.093773
C12	C14	1.522000
C12	H37	1.094386
C12	H36	1.094316
C13	H39	1.090794
C13	H38	1.090133
C14	H42	1.091294
C14	H40	1.091476
C14	H41	1.090357
C16	C21	1.367310
C16	C17	1.403820
C17	C18	1.475234
C18	C19	1.393325
C18	C20	1.392958
C19	H43	1.081969
C19	C22	1.386285
C20	C23	1.384057
C20	H44	1.081347
C21	C25	1.390696
C21	H45	1.080866
C22	C24	1.386058
C22	H46	1.081737
C23	H47	1.081860
C23	C24	1.387923
C24	H48	1.082082

Total SCF energy

	Value	Units
Total Energy	-1856.31018450	Eh
Nuclear Repulsion	2390.72252838	Eh
Electronic Energy	-4247.03271288	Eh
One Electron Energy	-7293.38547477	Eh
Two Electron Energy	3046.35276190	Eh
Potential Energy	-3706.95332405	Eh
Kinetic Energy	1850.64313955	Eh
Virial Ratio	2.00306220
Dispersion correction	-0.022165278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	64.33915	-62.38828	1.95087
y	16.58544	-17.46121	-0.87577
z	27.80651	-27.54748	0.25903
μ [Debye]			5.47518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3101845	Eh
Final Single Point Energy	-1856.33234977
Nuclear Repulsion	2390.72252838	Eh
Dispersion correction	-0.022165278	Eh

Report data

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