pyridate_CONF164_gas

Title:	pyridate_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375938
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_CONF164_gas
Cl	-6.066988	-1.926839	-0.291922
S	0.791801	-0.361562	2.176380
O	-1.231266	-1.014725	0.821813
O	-1.232667	1.165402	1.391900
N	-3.274449	0.072931	-1.960449
N	-4.426749	-0.476538	-1.669049
C	4.418485	1.358711	1.797927
C	5.649133	0.751898	1.129993
C	3.203710	1.451665	0.881681
C	5.501209	-0.723704	0.775232
C	1.978660	2.086486	1.527555
C	6.783137	-1.336647	0.225349
C	1.375899	1.287055	2.674459
C	6.635374	-2.812260	-0.116079
C	-0.712946	0.095728	1.410526
C	-2.302774	-0.839956	-0.006137
C	-2.210290	-0.095041	-1.191998
C	-0.966600	0.565115	-1.631677
C	0.250353	-0.112194	-1.648393
C	-1.015772	1.891287	-2.052113
C	-3.495822	-1.429006	0.309142
C	1.401731	0.533821	-2.071150
C	0.138426	2.536685	-2.461525
C	1.350522	1.860517	-2.469946
C	-4.533613	-1.213995	-0.592295
H	4.664159	2.361754	2.161264
H	4.181661	0.767040	2.688867
H	6.507264	0.868270	1.798969
H	5.894757	1.322597	0.227651
H	2.932904	0.463183	0.501378
H	3.469897	2.042904	0.000459
H	4.698836	-0.858571	0.042766
H	5.188112	-1.279194	1.666530
H	2.242048	3.072799	1.924297
H	1.212332	2.260030	0.769536
H	7.097478	-0.783211	-0.664792
H	7.587084	-1.209463	0.956783
H	2.106613	1.091225	3.460260
H	0.544051	1.817696	3.135796
H	5.863611	-2.969529	-0.871423
H	6.355279	-3.395454	0.762699
H	7.564398	-3.229428	-0.505016
H	0.304268	-1.152708	-1.356011
H	-1.961804	2.415085	-2.045435
H	-3.627234	-2.012623	1.209332
H	2.340733	-0.003308	-2.089939
H	0.091216	3.570542	-2.776617
H	2.251727	2.364657	-2.793625

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	1.717443
S2	C15	1.749260
S2	C13	1.818568
O3	C15	1.359538
O3	C16	1.365348
O4	C15	1.189395
N5	C17	1.323316
N5	N6	1.309437
N6	C25	1.309451
C7	H27	1.095415
C7	H26	1.094744
C7	C8	1.526058
C7	C9	1.524410
C8	H29	1.095559
C8	H28	1.094285
C8	C10	1.524840
C9	C11	1.523450
C9	H30	1.093189
C9	H31	1.094062
C10	H32	1.094759
C10	H33	1.095906
C10	C12	1.523617
C11	H34	1.095258
C11	H35	1.091773
C11	C13	1.522432
C12	H37	1.094304
C12	C14	1.521789
C12	H36	1.094282
C13	H39	1.089212
C13	H38	1.090768
C14	H42	1.090132
C14	H40	1.091282
C14	H41	1.091247
C16	C21	1.367386
C16	C17	1.403466
C17	C18	1.475089
C18	C20	1.392091
C18	C19	1.392839
C19	H43	1.082157
C19	C22	1.386265
C20	H44	1.081381
C20	C23	1.384316
C21	H45	1.080842
C21	C25	1.391341
C22	C24	1.386284
C22	H46	1.081936
C23	C24	1.387966
C23	H47	1.081837
C24	H48	1.082172

Total SCF energy

	Value	Units
Total Energy	-1856.30847494	Eh
Nuclear Repulsion	2478.92920868	Eh
Electronic Energy	-4335.23768362	Eh
One Electron Energy	-7469.56260626	Eh
Two Electron Energy	3134.32492264	Eh
Potential Energy	-3706.96238632	Eh
Kinetic Energy	1850.65391139	Eh
Virial Ratio	2.00305544
Dispersion correction	-0.026080709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	79.54192	-77.67749	1.86443
y	9.93493	-9.86261	0.07232
z	7.49727	-6.43777	1.05951
μ [Debye]			5.45385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30847494	Eh
Final Single Point Energy	-1856.33455565
Nuclear Repulsion	2478.92920868	Eh
Dispersion correction	-0.026080709	Eh

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