pyridate_CONF47_gas

Title:	pyridate_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375862
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_CONF47_gas
Cl	-6.361109	-1.813493	-0.730510
S	0.674041	-1.624130	1.702543
O	-1.433981	-1.602816	0.322958
O	-1.329676	0.117205	1.773114
N	-3.540938	0.596416	-1.632723
N	-4.707473	0.015922	-1.511542
C	3.905655	1.682945	0.812878
C	5.136298	1.363934	-0.031085
C	3.231311	0.458202	1.417142
C	6.297675	0.768660	0.756574
C	1.966527	0.807801	2.188469
C	7.542806	0.537476	-0.090047
C	1.318423	-0.387060	2.868934
C	8.702157	-0.038165	0.710384
C	-0.846545	-0.860312	1.298678
C	-2.530170	-1.065678	-0.288756
C	-2.450680	0.097013	-1.071185
C	-1.200165	0.845311	-1.299683
C	-0.002123	0.200334	-1.600979
C	-1.229582	2.237400	-1.251774
C	-3.738507	-1.692353	-0.160498
C	1.145819	0.938598	-1.844638
C	-0.080197	2.970518	-1.489936
C	1.110584	2.323347	-1.788239
C	-4.805188	-1.092965	-0.821827
H	3.174858	2.213618	0.195956
H	4.185371	2.378489	1.611692
H	5.477006	2.281395	-0.521090
H	4.855785	0.679225	-0.839573
H	3.925714	-0.060805	2.085711
H	2.988900	-0.249289	0.617335
H	5.998426	-0.181128	1.210536
H	6.545572	1.435300	1.590388
H	2.206673	1.535209	2.971035
H	1.244460	1.298175	1.530877
H	7.298465	-0.135682	-0.917402
H	7.849368	1.481126	-0.551420
H	2.043790	-0.931791	3.476677
H	0.503487	-0.086825	3.526233
H	8.995030	0.631717	1.520436
H	9.580343	-0.200494	0.085218
H	8.436652	-0.996902	1.158962
H	0.039762	-0.877729	-1.679669
H	-2.159743	2.740629	-1.026442
H	-3.857885	-2.589705	0.430076
H	2.068663	0.428572	-2.087722
H	-0.115137	4.050879	-1.446819
H	2.007039	2.897056	-1.984278

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	1.717088
S2	C13	1.818251
S2	C15	1.748916
O3	C15	1.359567
O3	C16	1.365409
O4	C15	1.189136
N5	C17	1.324157
N5	N6	1.308611
N6	C25	1.309536
C7	H26	1.093742
C7	H27	1.095503
C7	C8	1.525950
C7	C9	1.523112
C8	H28	1.094496
C8	H29	1.095978
C8	C10	1.524321
C9	C11	1.522118
C9	H30	1.094782
C9	H31	1.094988
C10	H33	1.095951
C10	H32	1.094408
C10	C12	1.523340
C11	H34	1.095081
C11	H35	1.092829
C11	C13	1.520120
C12	C14	1.521889
C12	H36	1.094240
C12	H37	1.094221
C13	H39	1.089176
C13	H38	1.091898
C14	H40	1.091192
C14	H42	1.091280
C14	H41	1.090135
C16	C17	1.403697
C16	C21	1.367205
C17	C18	1.475110
C18	C20	1.393224
C18	C19	1.393585
C19	C22	1.386425
C19	H43	1.081742
C20	H44	1.081302
C20	C23	1.383932
C21	C25	1.390838
C21	H45	1.080865
C22	C24	1.386345
C22	H46	1.082062
C23	H47	1.081785
C23	C24	1.387723
C24	H48	1.082222

Total SCF energy

	Value	Units
Total Energy	-1856.31006017	Eh
Nuclear Repulsion	2449.81333058	Eh
Electronic Energy	-4306.12339075	Eh
One Electron Energy	-7411.31147672	Eh
Two Electron Energy	3105.18808597	Eh
Potential Energy	-3706.96596605	Eh
Kinetic Energy	1850.65590588	Eh
Virial Ratio	2.00305522
Dispersion correction	-0.025514730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.45534	-84.59487	1.86047
y	18.70172	-19.09617	-0.39445
z	10.74455	-9.88604	0.85851
μ [Debye]			5.30376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31006017	Eh
Final Single Point Energy	-1856.3355749
Nuclear Repulsion	2449.81333058	Eh
Dispersion correction	-0.025514730	Eh

Report data

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