PYRIDABEN_1

Title:	PYRIDABEN_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285539
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C19H26ClN2OS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

50
PYRIDABEN_1
Cl	-1.775174	2.611274	0.171580
S	-0.059834	0.023036	-1.518031
O	-4.479191	1.951888	0.334341
N	-4.460497	-0.067343	-0.802961
N	-3.789057	-1.005101	-1.464906
C	6.488193	-0.222526	-1.947276
C	-5.950925	-0.350903	-0.599924
C	5.046575	0.144688	-1.593800
C	7.083794	-1.233821	-0.966130
C	6.522939	-0.836256	-3.355182
C	7.349774	1.049116	-1.917392
C	-6.175692	-0.636485	0.886058
C	-6.322588	-1.583825	-1.416876
C	-6.787204	0.833685	-1.111615
C	4.340545	1.041254	-2.398998
C	4.386807	-0.371044	-0.482301
C	2.394389	0.884045	-0.992867
C	3.039409	1.404633	-2.110037
C	3.081019	-0.010622	-0.185800
C	-3.834272	1.010377	-0.310284
C	0.977510	1.273587	-0.677840
C	-1.724911	0.201407	-1.129104
C	-2.442573	1.176465	-0.465325
C	-2.516010	-0.884693	-1.620250
H	8.106352	-1.468742	-1.262687
H	7.121682	-0.841767	0.051615
H	6.523049	-2.170158	-0.955750
H	6.159745	-0.141951	-4.113315
H	7.545988	-1.107543	-3.620087
H	5.910291	-1.737997	-3.403819
H	8.384678	0.807020	-2.164160
H	7.003765	1.792837	-2.635825
H	7.336135	1.507191	-0.927143
H	-5.895297	0.189451	1.540512
H	-5.613722	-1.517371	1.194381
H	-7.233723	-0.836893	1.049345
H	-5.762022	-2.463094	-1.113746
H	-6.168550	-1.426998	-2.482941
H	-7.381158	-1.774345	-1.245888
H	-7.792186	0.473575	-1.321789
H	-6.384819	1.244783	-2.036991
H	-6.933662	1.648891	-0.396344
H	4.815660	1.472346	-3.270725
H	4.890286	-1.064756	0.175535
H	2.524234	2.107194	-2.755525
H	2.599722	-0.429805	0.690869
H	0.778287	1.233468	0.389207
H	0.738491	2.258402	-1.066201
H	-2.040826	-1.690949	-2.165800
H	-5.434038	1.835625	0.308543

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.705798
S2	C21	1.829175
S2	C22	1.719175
O3	C20	1.310689
O3	H50	0.962245
N4	C7	1.530688
N4	C20	1.340287
N4	N5	1.329809
N5	C24	1.288130
C6	C11	1.536323
C6	C10	1.536252
C6	C9	1.529740
C6	C8	1.529070
C7	C14	1.537673
C7	C12	1.529778
C7	C13	1.525005
C8	C15	1.396658
C8	C16	1.391655
C9	H27	1.091453
C9	H26	1.091305
C9	H25	1.090302
C10	H30	1.091256
C10	H29	1.091055
C10	H28	1.090291
C11	H33	1.091152
C11	H31	1.091115
C11	H32	1.090408
C12	H34	1.090459
C12	H35	1.089419
C12	H36	1.089154
C13	H39	1.089085
C13	H38	1.088493
C13	H37	1.085926
C14	H42	1.094360
C14	H41	1.089604
C14	H40	1.088045
C15	C18	1.381484
C15	H43	1.082350
C16	C19	1.386686
C16	H44	1.080498
C17	C21	1.502841
C17	C18	1.391090
C17	C19	1.386812
C18	H45	1.084275
C19	H46	1.084394
C20	C23	1.410124
C21	H47	1.086227
C21	H48	1.085272
C22	C24	1.430621
C22	C23	1.380717
C24	H49	1.083270

Total SCF energy

	Value	Units
Total Energy	-1782.64525900	Eh
Nuclear Repulsion	2303.69344689	Eh
Electronic Energy	-4086.33870589	Eh
One Electron Energy	-6994.94437717	Eh
Two Electron Energy	2908.60567128	Eh
Potential Energy	-3559.67651950	Eh
Kinetic Energy	1777.03126049	Eh
Virial Ratio	2.00315920
Dispersion correction	-0.024174546	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.90318	-24.00380	-5.10062
y	-14.40406	14.23859	-0.16547
z	-6.49399	6.99301	0.49903
μ [Debye]			13.03345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.645259	Eh
Final Single Point Energy	-1782.67475126
Nuclear Repulsion	2303.69344689	Eh
Zero point vibrational energy	0.4228332	Eh
Dispersion correction	-0.024174546	Eh


Total enthalpy	-1782.22576745	Eh
Final Gibbs free energy	-1782.30384458	Eh

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