pyridate_CONF483_gas

Title:	pyridate_CONF483_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375861
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_CONF483_gas
Cl	-5.433564	-1.690467	-1.797002
S	0.701060	-2.081270	2.291186
O	-1.452911	-1.276034	1.281772
O	0.112803	-1.703998	-0.277956
N	-2.903703	1.069735	-1.058371
N	-3.891258	0.372011	-1.554969
C	4.323878	0.466184	0.496173
C	4.068638	1.776664	-0.242413
C	3.087593	-0.414162	0.643939
C	3.476846	1.627231	-1.642199
C	3.363760	-1.629634	1.517389
C	4.296431	0.769542	-2.602906
C	2.253599	-2.667686	1.546086
C	5.705463	1.292198	-2.846596
C	-0.218009	-1.662025	0.863648
C	-2.275739	-0.731910	0.334978
C	-2.098374	0.580643	-0.126117
C	-1.033585	1.483900	0.348741
C	-0.427399	2.344935	-0.565031
C	-0.656331	1.544384	1.689554
C	-3.310509	-1.473233	-0.163998
C	0.539250	3.242181	-0.147169
C	0.310395	2.447298	2.104121
C	0.910278	3.297406	1.188856
C	-4.103245	-0.844629	-1.117716
H	4.722474	0.699095	1.488947
H	5.111741	-0.102597	-0.009507
H	5.004177	2.340911	-0.293432
H	3.385628	2.386327	0.354789
H	2.744860	-0.746572	-0.338981
H	2.267406	0.173804	1.069180
H	3.358146	2.626011	-2.075118
H	2.465400	1.218302	-1.567897
H	4.261483	-2.140936	1.152892
H	3.593529	-1.310363	2.537991
H	4.347307	-0.259730	-2.235115
H	3.764433	0.712278	-3.555951
H	2.027022	-3.039673	0.546784
H	2.545699	-3.525281	2.153323
H	5.687034	2.323159	-3.205325
H	6.226116	0.694064	-3.594814
H	6.311020	1.272974	-1.939541
H	-0.724253	2.310312	-1.604137
H	-1.136051	0.917997	2.428573
H	-3.490803	-2.490407	0.154061
H	1.005302	3.900794	-0.867875
H	0.586180	2.491109	3.149184
H	1.662122	4.004030	1.515072

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	1.716572
S2	C13	1.819185
S2	C15	1.748805
O3	C15	1.359706
O3	C16	1.367310
O4	C15	1.189310
N5	C17	1.325467
N5	N6	1.307170
N6	C25	1.310092
C7	H26	1.094864
C7	C9	1.524875
C7	H27	1.095423
C7	C8	1.525783
C8	C10	1.527072
C8	H28	1.093714
C8	H29	1.093088
C9	C11	1.522023
C9	H31	1.095098
C9	H30	1.092746
C10	H33	1.093511
C10	C12	1.526535
C10	H32	1.095021
C11	C13	1.520142
C11	H35	1.093781
C11	H34	1.095534
C12	C14	1.522473
C12	H37	1.092976
C12	H36	1.094194
C13	H39	1.090655
C13	H38	1.090099
C14	H42	1.090788
C14	H40	1.091745
C14	H41	1.090263
C16	C21	1.367218
C16	C17	1.402449
C17	C18	1.474835
C18	C20	1.394187
C18	C19	1.394210
C19	C22	1.383499
C19	H43	1.081232
C20	H44	1.081037
C20	C23	1.386246
C21	H45	1.080884
C21	C25	1.390378
C22	H46	1.081847
C22	C24	1.387687
C23	H47	1.081727
C23	C24	1.385732
C24	H48	1.082129

Total SCF energy

	Value	Units
Total Energy	-1856.30729418	Eh
Nuclear Repulsion	2533.81506595	Eh
Electronic Energy	-4390.12236013	Eh
One Electron Energy	-7579.56603950	Eh
Two Electron Energy	3189.44367937	Eh
Potential Energy	-3706.96466415	Eh
Kinetic Energy	1850.65736998	Eh
Virial Ratio	2.00305293
Dispersion correction	-0.027783528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	68.97259	-67.54582	1.42677
y	15.96463	-16.64604	-0.68141
z	-2.08689	3.31210	1.22521
μ [Debye]			5.08432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30729418	Eh
Final Single Point Energy	-1856.3350777
Nuclear Repulsion	2533.81506595	Eh
Dispersion correction	-0.027783528	Eh

Report data

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