pyridate_CONF3_gas

Title:	pyridate_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293104
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
pyridate_CONF3_gas
Cl	-5.627062	0.195569	1.235612
S	0.999608	-3.080901	0.341190
O	-1.204272	-1.901645	0.033192
O	0.299794	-0.646542	1.144605
N	-2.651577	1.287297	-0.891246
N	-3.793732	1.248619	-0.253934
C	4.400897	0.111013	1.369736
C	3.563915	1.264416	0.830595
C	4.620957	-1.017269	0.362423
C	3.416607	2.410385	1.822152
C	3.342811	-1.676003	-0.154142
C	2.524880	3.531150	1.304243
C	2.592258	-2.435673	0.930107
C	2.359164	4.669219	2.300752
C	0.013228	-1.657399	0.586239
C	-2.070556	-0.850749	-0.063331
C	-1.790021	0.282992	-0.842664
C	-0.543887	0.453599	-1.613009
C	-0.019257	-0.573311	-2.395056
C	0.111035	1.682312	-1.573781
C	-3.266076	-0.914956	0.597649
C	1.148484	-0.374354	-3.115630
C	1.282511	1.873187	-2.285676
C	1.806370	0.844527	-3.055979
C	-4.101749	0.186432	0.447720
H	3.935328	-0.277944	2.281178
H	5.378800	0.489403	1.682947
H	2.566428	0.910572	0.558646
H	4.014559	1.637760	-0.096277
H	5.271151	-1.779070	0.804627
H	5.169423	-0.620298	-0.496616
H	4.403684	2.813973	2.073545
H	3.000310	2.025252	2.759319
H	2.687998	-0.924423	-0.598300
H	3.591246	-2.370016	-0.960649
H	2.938461	3.920775	0.368002
H	1.543757	3.116998	1.052070
H	3.154560	-3.311645	1.259095
H	2.400262	-1.826144	1.811995
H	3.320338	5.124343	2.546249
H	1.917148	4.314833	3.233457
H	1.713368	5.455695	1.909960
H	-0.528549	-1.525218	-2.469211
H	-0.300299	2.484361	-0.976312
H	-3.535654	-1.762830	1.211285
H	1.542372	-1.176367	-3.725533
H	1.789826	2.827419	-2.235499
H	2.721874	0.994901	-3.612684

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	1.716810
S2	C13	1.816501
S2	C15	1.749100
O3	C16	1.365338
O3	C15	1.359347
O4	C15	1.189842
N5	C17	1.324110
N5	N6	1.308503
N6	C25	1.309746
C7	C9	1.528439
C7	C8	1.523663
C7	H26	1.094883
C7	H27	1.094337
C8	C10	1.522541
C8	H29	1.096156
C8	H28	1.092768
C9	C11	1.527883
C9	H30	1.094823
C9	H31	1.093777
C10	C12	1.522997
C10	H32	1.095629
C10	H33	1.095405
C11	C13	1.521849
C11	H35	1.092624
C11	H34	1.091297
C12	C14	1.521740
C12	H36	1.095173
C12	H37	1.094402
C13	H38	1.091670
C13	H39	1.089089
C14	H40	1.091450
C14	H41	1.091286
C14	H42	1.090099
C16	C17	1.404076
C16	C21	1.367584
C17	C18	1.474920
C18	C19	1.393334
C18	C20	1.392910
C19	C22	1.386517
C19	H43	1.082129
C20	C23	1.384046
C20	H44	1.081410
C21	C25	1.390641
C21	H45	1.080792
C22	C24	1.386378
C22	H46	1.081829
C23	C24	1.387781
C23	H47	1.081871
C24	H48	1.081980

Total SCF energy

	Value	Units
Total Energy	-1856.30914539	Eh
Nuclear Repulsion	2549.16072282	Eh
Electronic Energy	-4405.46986820	Eh
One Electron Energy	-7610.22885673	Eh
Two Electron Energy	3204.75898853	Eh
Potential Energy	-3706.95933003	Eh
Kinetic Energy	1850.65018465	Eh
Virial Ratio	2.00305782
Dispersion correction	-0.028025682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	61.48021	-59.90310	1.57711
y	18.14453	-19.43378	-1.28925
z	5.59814	-5.58679	0.01135
μ [Debye]			5.17776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30914539	Eh
Nuclear Repulsion	2549.16072282	Eh
Dispersion correction	-0.028025682	Eh

Report data

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