pyridate_CONF75_gas

Title:	pyridate_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375840
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_CONF75_gas
Cl	-6.396987	-1.442759	-0.285585
S	0.890252	-2.880390	0.183386
O	-1.393248	-2.017616	-0.418411
O	-0.616584	-1.136400	1.506574
N	-3.446581	0.964751	-0.553899
N	-4.647828	0.455573	-0.452289
C	4.984355	0.215298	1.567559
C	4.508552	1.463562	0.835453
C	3.864402	-0.680794	2.087724
C	5.658176	2.364678	0.401938
C	2.901030	-1.146317	0.997610
C	5.209044	3.570089	-0.414874
C	2.062725	-2.328639	1.456118
C	6.362265	4.468834	-0.836652
C	-0.471296	-1.848878	0.566170
C	-2.477925	-1.189151	-0.427537
C	-2.363610	0.202843	-0.571470
C	-1.076281	0.904295	-0.730905
C	-0.098793	0.440408	-1.608155
C	-0.848734	2.076865	-0.015067
C	-3.726940	-1.739660	-0.334047
C	1.090860	1.136434	-1.757791
C	0.343539	2.764139	-0.160990
C	1.316541	2.296136	-1.032597
C	-4.789913	-0.843719	-0.371211
H	5.620470	0.509230	2.407947
H	5.624981	-0.367991	0.897196
H	3.819418	2.026779	1.474515
H	3.927954	1.174340	-0.046055
H	3.300869	-0.159055	2.867137
H	4.316395	-1.551496	2.574052
H	6.375039	1.780316	-0.185440
H	6.206512	2.708141	1.285720
H	2.243038	-0.327783	0.698006
H	3.462088	-1.435122	0.103568
H	4.676473	3.222109	-1.306049
H	4.483460	4.151065	0.162896
H	2.690874	-3.196805	1.662933
H	1.504948	-2.107240	2.365998
H	6.890464	4.868164	0.030454
H	6.015183	5.315538	-1.429037
H	7.089289	3.922028	-1.439170
H	-0.267901	-0.448898	-2.200921
H	-1.611147	2.443000	0.658626
H	-3.875432	-2.804891	-0.226691
H	1.839534	0.772788	-2.449020
H	0.513538	3.670610	0.404455
H	2.246306	2.837682	-1.147553

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	1.717227
S2	C13	1.816306
S2	C15	1.750530
O3	C16	1.364904
O3	C15	1.359363
O4	C15	1.188736
N5	C17	1.324250
N5	N6	1.308656
N6	C25	1.309550
C7	C9	1.525728
C7	H26	1.094208
C7	C8	1.523329
C7	H27	1.095452
C8	H29	1.094440
C8	C10	1.523673
C8	H28	1.095682
C9	H31	1.094959
C9	H30	1.094196
C9	C11	1.527464
C10	H32	1.095621
C10	C12	1.523784
C10	H33	1.095313
C11	H34	1.092114
C11	H35	1.094306
C11	C13	1.520155
C12	H37	1.094451
C12	H36	1.094950
C12	C14	1.521696
C13	H39	1.089961
C13	H38	1.091355
C14	H41	1.090089
C14	H42	1.091141
C14	H40	1.091023
C16	C17	1.404077
C16	C21	1.368152
C17	C18	1.474676
C18	C19	1.392926
C18	C20	1.392524
C19	C22	1.386404
C19	H43	1.082051
C20	C23	1.383891
C20	H44	1.081291
C21	H45	1.080876
C21	C25	1.390684
C22	C24	1.386271
C22	H46	1.081919
C23	H47	1.081812
C23	C24	1.387609
C24	H48	1.082104

Total SCF energy

	Value	Units
Total Energy	-1856.30925113	Eh
Nuclear Repulsion	2459.19007664	Eh
Electronic Energy	-4315.49932777	Eh
One Electron Energy	-7430.08109485	Eh
Two Electron Energy	3114.58176708	Eh
Potential Energy	-3706.95892477	Eh
Kinetic Energy	1850.64967364	Eh
Virial Ratio	2.00305816
Dispersion correction	-0.025642912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	80.62268	-78.67297	1.94972
y	27.37791	-28.22923	-0.85132
z	6.99689	-6.86599	0.13090
μ [Debye]			5.41783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30925113	Eh
Final Single Point Energy	-1856.33489404
Nuclear Repulsion	2459.19007664	Eh
Dispersion correction	-0.025642912	Eh

Report data

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