pyridate_CONF37_gas

Title:	pyridate_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375880
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_CONF37_gas
Cl	-6.254498	-1.834820	-0.812605
S	0.932102	-2.155020	1.098834
O	-1.265556	-1.797307	-0.070764
O	-1.098854	-0.612806	1.839956
N	-3.524438	0.810461	-1.163028
N	-4.674772	0.188217	-1.136344
C	3.701580	1.642574	1.374289
C	4.675215	1.929655	0.236741
C	3.217181	0.198869	1.438142
C	5.975152	1.136356	0.293141
C	2.087758	0.025852	2.443466
C	6.961764	1.539728	-0.796537
C	1.607045	-1.406469	2.612127
C	8.253405	0.735645	-0.756342
C	-0.629992	-1.372842	1.054772
C	-2.407641	-1.138911	-0.427100
C	-2.392589	0.200720	-0.845281
C	-1.164921	1.012800	-0.936219
C	0.014680	0.499803	-1.472395
C	-1.197616	2.339311	-0.511500
C	-3.599345	-1.809029	-0.405105
C	1.143101	1.298600	-1.569727
C	-0.066138	3.131282	-0.603821
C	1.108206	2.612983	-1.131112
C	-4.714821	-1.075150	-0.793066
H	2.831301	2.296393	1.263404
H	4.165079	1.914928	2.328528
H	4.911845	2.998535	0.237741
H	4.178334	1.734783	-0.720934
H	4.045632	-0.467681	1.698942
H	2.871923	-0.110641	0.446867
H	5.765707	0.065425	0.206251
H	6.442966	1.272373	1.275134
H	2.421249	0.368705	3.428744
H	1.246183	0.665781	2.170222
H	6.487281	1.421932	-1.775867
H	7.190016	2.605593	-0.701102
H	2.432074	-2.066058	2.888730
H	0.852792	-1.485514	3.394504
H	8.943691	1.043154	-1.542028
H	8.060566	-0.330577	-0.887393
H	8.766391	0.859405	0.199183
H	0.055643	-0.513929	-1.847214
H	-2.115519	2.744364	-0.108112
H	-3.670054	-2.841190	-0.091902
H	2.049549	0.891807	-1.998294
H	-0.102658	4.158677	-0.266839
H	1.991836	3.233299	-1.206860

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	1.716999
S2	C13	1.818222
S2	C15	1.747536
O3	C15	1.360494
O3	C16	1.365584
O4	C15	1.189117
N5	N6	1.308116
N5	C17	1.324322
N6	C25	1.309786
C7	H27	1.095253
C7	H26	1.094148
C7	C8	1.524597
C7	C9	1.524140
C8	H28	1.094760
C8	H29	1.096361
C8	C10	1.523923
C9	H31	1.094361
C9	H30	1.094823
C9	C11	1.521909
C10	H33	1.096203
C10	C12	1.524307
C10	H32	1.094674
C11	H34	1.095234
C11	C13	1.520222
C11	H35	1.091980
C12	H36	1.094576
C12	H37	1.094201
C12	C14	1.522006
C13	H39	1.089614
C13	H38	1.091897
C14	H40	1.090119
C14	H41	1.091417
C14	H42	1.091558
C16	C21	1.367370
C16	C17	1.403465
C17	C18	1.474758
C18	C19	1.393596
C18	C20	1.393229
C19	C22	1.385960
C19	H43	1.081582
C20	H44	1.081358
C20	C23	1.384191
C21	C25	1.390460
C21	H45	1.080950
C22	C24	1.386075
C22	H46	1.082034
C23	H47	1.081865
C23	C24	1.387715
C24	H48	1.082281

Total SCF energy

	Value	Units
Total Energy	-1856.31001672	Eh
Nuclear Repulsion	2468.52117536	Eh
Electronic Energy	-4324.83119208	Eh
One Electron Energy	-7448.74646578	Eh
Two Electron Energy	3123.91527370	Eh
Potential Energy	-3706.96471452	Eh
Kinetic Energy	1850.65469780	Eh
Virial Ratio	2.00305585
Dispersion correction	-0.026129718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	82.79845	-80.89770	1.90075
y	21.68641	-22.28505	-0.59864
z	8.86934	-8.24280	0.62654
μ [Debye]			5.30973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31001672	Eh
Final Single Point Energy	-1856.33614644
Nuclear Repulsion	2468.52117536	Eh
Dispersion correction	-0.026129718	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License