pyridate_CONF148_gas

Title:	pyridate_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375943
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_CONF148_gas
Cl	-6.176172	-1.863380	-0.420450
S	0.848918	-0.976099	1.934361
O	-1.275342	-1.261375	0.613562
O	-1.220661	0.678403	1.761062
N	-3.466450	0.533700	-1.640566
N	-4.604503	-0.081833	-1.442828
C	4.441445	0.784189	1.963286
C	5.682238	0.591786	1.095010
C	3.201491	1.200566	1.179047
C	5.571260	-0.541501	0.081127
C	2.002897	1.573035	2.043618
C	6.843969	-0.738181	-0.732615
C	1.453453	0.440998	2.900009
C	6.739311	-1.883747	-1.728618
C	-0.705503	-0.345145	1.443012
C	-2.389842	-0.873478	-0.072877
C	-2.359927	0.168921	-1.012054
C	-1.136441	0.929019	-1.329261
C	0.073567	0.285044	-1.577623
C	-1.195559	2.318356	-1.396083
C	-3.567300	-1.537124	0.135674
C	1.208383	1.023131	-1.875475
C	-0.057059	3.052616	-1.681086
C	1.148615	2.407344	-1.918081
C	-4.654862	-1.088553	-0.606480
H	4.655331	1.543227	2.722943
H	4.250865	-0.145109	2.510996
H	6.542531	0.400636	1.743771
H	5.904765	1.527817	0.571064
H	2.907069	0.409042	0.485715
H	3.448832	2.064039	0.553988
H	4.737577	-0.355924	-0.603654
H	5.326820	-1.473034	0.603924
H	2.281910	2.384207	2.724318
H	1.203886	1.967179	1.412868
H	7.080061	0.188882	-1.263672
H	7.684301	-0.917457	-0.055140
H	2.219469	0.019671	3.552441
H	0.642020	0.785328	3.539920
H	5.932076	-1.716160	-2.443619
H	6.537457	-2.829729	-1.223725
H	7.661043	-2.006144	-2.297630
H	0.134311	-0.795196	-1.566466
H	-2.136567	2.819054	-1.213991
H	-3.649386	-2.348656	0.844638
H	2.140836	0.512468	-2.076856
H	-0.111724	4.132289	-1.719858
H	2.037693	2.981681	-2.142931

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	1.717367
S2	C13	1.818269
S2	C15	1.748071
O3	C16	1.365201
O3	C15	1.360949
O4	C15	1.189199
N5	C17	1.323814
N5	N6	1.308872
N6	C25	1.309771
C7	C8	1.526594
C7	H26	1.094972
C7	C9	1.525086
C7	H27	1.095400
C8	H28	1.094319
C8	H29	1.095533
C8	C10	1.524669
C9	C11	1.524088
C9	H30	1.092659
C9	H31	1.094286
C10	H32	1.094711
C10	H33	1.095820
C10	C12	1.523367
C11	H34	1.095080
C11	C13	1.522104
C11	H35	1.091611
C12	H36	1.094169
C12	C14	1.521610
C12	H37	1.094198
C13	H39	1.089253
C13	H38	1.090855
C14	H42	1.090113
C14	H40	1.091302
C14	H41	1.091120
C16	C21	1.367599
C16	C17	1.403404
C17	C18	1.474886
C18	C20	1.392199
C18	C19	1.393021
C19	H43	1.082004
C19	C22	1.386108
C20	H44	1.081366
C20	C23	1.384394
C21	H45	1.080718
C21	C25	1.390971
C22	C24	1.386158
C22	H46	1.082035
C23	C24	1.387873
C23	H47	1.081751
C24	H48	1.082072

Total SCF energy

	Value	Units
Total Energy	-1856.30872002	Eh
Nuclear Repulsion	2474.90680725	Eh
Electronic Energy	-4331.21552727	Eh
One Electron Energy	-7461.51410045	Eh
Two Electron Energy	3130.29857318	Eh
Potential Energy	-3706.95959599	Eh
Kinetic Energy	1850.65087596	Eh
Virial Ratio	2.00305722
Dispersion correction	-0.025912518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	80.76553	-78.82658	1.93896
y	10.99028	-11.19910	-0.20882
z	4.38982	-3.44051	0.94931
μ [Debye]			5.51303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30872002	Eh
Final Single Point Energy	-1856.33463254
Nuclear Repulsion	2474.90680725	Eh
Dispersion correction	-0.025912518	Eh

Report data

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