pyridate_CONF177_gas

Title:	pyridate_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375932
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_CONF177_gas
Cl	-6.222474	-0.489268	0.717859
S	0.882635	-2.780871	0.530893
O	-1.480143	-2.064629	0.018700
O	-0.266963	-0.433359	0.987874
N	-3.315787	0.678226	-1.465262
N	-4.474986	0.571704	-0.866337
C	3.815511	0.974454	1.325678
C	5.040567	1.829029	1.624828
C	4.092914	-0.124047	0.305731
C	4.767696	2.939209	2.631333
C	2.862377	-0.933850	-0.095825
C	5.988147	3.802675	2.924938
C	2.308282	-1.777745	1.043548
C	5.704644	4.909298	3.930480
C	-0.350135	-1.541912	0.565038
C	-2.486802	-1.189460	-0.272362
C	-2.327507	-0.168084	-1.222466
C	-1.075315	0.048892	-1.971781
C	-0.395862	-1.006321	-2.576450
C	-0.574257	1.342453	-2.095967
C	-3.694252	-1.322582	0.355025
C	0.768406	-0.768756	-3.290462
C	0.595668	1.573697	-2.798772
C	1.270366	0.518822	-3.397867
C	-4.668521	-0.397977	-0.007636
H	3.005461	1.610879	0.954362
H	3.448794	0.541156	2.261640
H	5.413067	2.268142	0.692744
H	5.848350	1.189993	1.998425
H	4.871261	-0.795011	0.686239
H	4.508680	0.330761	-0.598283
H	4.400179	2.500700	3.565631
H	3.955785	3.573886	2.259965
H	2.086648	-0.259811	-0.465897
H	3.115898	-1.594193	-0.928289
H	6.799542	3.169598	3.296766
H	6.353624	4.241468	1.991393
H	3.048581	-2.501507	1.390915
H	2.010126	-1.179219	1.903255
H	4.919796	5.577713	3.572613
H	6.590433	5.515565	4.121115
H	5.373653	4.500083	4.886449
H	-0.782641	-2.015148	-2.517587
H	-1.104804	2.163356	-1.633146
H	-3.874428	-2.088052	1.096706
H	1.281774	-1.594338	-3.765009
H	0.980390	2.581465	-2.882160
H	2.182093	0.701600	-3.951243

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	1.717395
S2	C15	1.748115
S2	C13	1.817016
O3	C16	1.365284
O3	C15	1.359646
O4	C15	1.189369
N5	C17	1.323589
N5	N6	1.309122
N6	C25	1.309620
C7	C8	1.523336
C7	H26	1.095031
C7	H27	1.094648
C7	C9	1.524450
C8	H28	1.095608
C8	C10	1.523158
C8	H29	1.095653
C9	H31	1.094053
C9	H30	1.095812
C9	C11	1.526843
C10	H33	1.095413
C10	C12	1.523574
C10	H32	1.095569
C11	H35	1.092393
C11	C13	1.522285
C11	H34	1.092262
C12	H36	1.094260
C12	H37	1.094358
C12	C14	1.521875
C13	H38	1.092034
C13	H39	1.089140
C14	H42	1.091278
C14	H41	1.090194
C14	H40	1.091253
C16	C21	1.367213
C16	C17	1.404023
C17	C18	1.475309
C18	C20	1.392760
C18	C19	1.393110
C19	C22	1.386279
C19	H43	1.082033
C20	H44	1.081464
C20	C23	1.384245
C21	H45	1.080971
C21	C25	1.391265
C22	H46	1.081817
C22	C24	1.386130
C23	H47	1.081925
C23	C24	1.388126
C24	H48	1.082072

Total SCF energy

	Value	Units
Total Energy	-1856.31006915	Eh
Nuclear Repulsion	2429.55165594	Eh
Electronic Energy	-4285.86172509	Eh
One Electron Energy	-7370.94104824	Eh
Two Electron Energy	3085.07932315	Eh
Potential Energy	-3706.95795406	Eh
Kinetic Energy	1850.64788491	Eh
Virial Ratio	2.00305957
Dispersion correction	-0.024347379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.78980	-75.96497	1.82483
y	27.15838	-28.10914	-0.95077
z	15.44010	-15.17212	0.26798
μ [Debye]			5.27432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31006915	Eh
Final Single Point Energy	-1856.33441653
Nuclear Repulsion	2429.55165594	Eh
Dispersion correction	-0.024347379	Eh

Report data

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