pyridate_CONF39_gas

Title:	pyridate_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375877
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_CONF39_gas
Cl	-6.253369	-1.903400	-0.798348
S	0.866217	-1.988706	1.350674
O	-1.289053	-1.756218	0.072599
O	-1.167610	-0.351260	1.830101
N	-3.525706	0.712872	-1.341376
N	-4.674289	0.087874	-1.282781
C	3.734708	1.737049	1.171086
C	4.825163	1.801181	0.106617
C	3.187422	0.337360	1.420784
C	6.086774	1.018110	0.452663
C	2.018628	0.346094	2.395025
C	7.208225	1.205685	-0.561520
C	1.506336	-1.037374	2.760677
C	8.463768	0.421806	-0.206921
C	-0.682519	-1.203096	1.156691
C	-2.422216	-1.145170	-0.382330
C	-2.400885	0.145554	-0.933836
C	-1.172889	0.951339	-1.072174
C	0.015924	0.398142	-1.544222
C	-1.213455	2.308295	-0.759344
C	-3.611001	-1.817618	-0.323908
C	1.144664	1.189051	-1.692471
C	-0.081453	3.092570	-0.899974
C	1.100970	2.535771	-1.366704
C	-4.718164	-1.134386	-0.815382
H	2.906642	2.386225	0.871525
H	4.120328	2.151378	2.108904
H	5.093110	2.849278	-0.060044
H	4.423301	1.439271	-0.846945
H	3.977737	-0.313449	1.808714
H	2.867588	-0.099616	0.469712
H	5.855347	-0.048466	0.533410
H	6.441051	1.324355	1.443596
H	2.325086	0.830284	3.328312
H	1.201020	0.950140	1.996156
H	6.855417	0.904001	-1.552465
H	7.450730	2.269673	-0.640624
H	2.311284	-1.658423	3.159289
H	0.726746	-0.990256	3.520238
H	8.858710	0.725664	0.763869
H	9.252770	0.572248	-0.943820
H	8.261679	-0.649392	-0.156260
H	0.063673	-0.644110	-1.829724
H	-2.137204	2.743296	-0.403281
H	-3.686048	-2.812503	0.091793
H	2.058592	0.751180	-2.071665
H	-0.123698	4.143965	-0.648653
H	1.984115	3.150490	-1.483027

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	1.717128
S2	C13	1.817386
S2	C15	1.747397
O3	C16	1.365430
O3	C15	1.359810
O4	C15	1.189293
N5	N6	1.308930
N5	C17	1.324070
N6	C25	1.309315
C7	C8	1.525221
C7	H27	1.095388
C7	H26	1.094011
C7	C9	1.523483
C8	C10	1.524667
C8	H28	1.094568
C8	H29	1.096245
C9	H30	1.094824
C9	C11	1.521611
C9	H31	1.094431
C10	H33	1.096014
C10	C12	1.523615
C10	H32	1.094378
C11	H34	1.095163
C11	H35	1.091994
C11	C13	1.519911
C12	H36	1.094285
C12	H37	1.094137
C12	C14	1.522036
C13	H39	1.089456
C13	H38	1.092032
C14	H42	1.091271
C14	H41	1.090035
C14	H40	1.091211
C16	C21	1.367044
C16	C17	1.403774
C17	C18	1.475263
C18	C19	1.393604
C18	C20	1.393140
C19	C22	1.386207
C19	H43	1.081703
C20	H44	1.081351
C20	C23	1.384302
C21	H45	1.080849
C21	C25	1.390742
C22	C24	1.386250
C22	H46	1.082027
C23	H47	1.081840
C23	C24	1.387799
C24	H48	1.082292

Total SCF energy

	Value	Units
Total Energy	-1856.31010957	Eh
Nuclear Repulsion	2463.61162114	Eh
Electronic Energy	-4319.92173071	Eh
One Electron Energy	-7438.92918410	Eh
Two Electron Energy	3119.00745339	Eh
Potential Energy	-3706.96894108	Eh
Kinetic Energy	1850.65883151	Eh
Virial Ratio	2.00305366
Dispersion correction	-0.025994808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.83908	-81.94882	1.89026
y	21.30869	-21.82647	-0.51779
z	9.64980	-8.92588	0.72392
μ [Debye]			5.31063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31010957	Eh
Final Single Point Energy	-1856.33610437
Nuclear Repulsion	2463.61162114	Eh
Dispersion correction	-0.025994808	Eh

Report data

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