pyridate_CONF399_gas

Title:	pyridate_CONF399_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375875
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_CONF399_gas
Cl	-5.579354	-2.000166	-1.879461
S	0.503381	-2.001585	2.347115
O	-1.642778	-1.366121	1.216819
O	-0.038046	-1.930205	-0.259783
N	-3.038683	0.794105	-1.325820
N	-4.026056	0.066141	-1.778269
C	3.960183	0.621766	0.374637
C	3.835587	1.465380	-0.888599
C	2.888114	-0.458418	0.459112
C	4.682465	2.734461	-0.880167
C	3.145020	-1.445651	1.588114
C	6.183312	2.515811	-0.705499
C	2.114578	-2.557887	1.715000
C	6.808722	1.655065	-1.793912
C	-0.392537	-1.768934	0.863683
C	-2.445040	-0.895057	0.215736
C	-2.247884	0.374572	-0.348514
C	-1.170947	1.298393	0.057024
C	-0.553898	2.077686	-0.921387
C	-0.781465	1.450562	1.387215
C	-3.481266	-1.664843	-0.234356
C	0.441071	2.975592	-0.578007
C	0.217461	2.350548	1.726149
C	0.835276	3.110276	0.746010
C	-4.254026	-1.109857	-1.248456
H	3.890049	1.267215	1.257490
H	4.952811	0.160804	0.417608
H	2.788305	1.747514	-1.020942
H	4.084319	0.849660	-1.758381
H	2.833673	-1.001768	-0.488881
H	1.915346	0.024286	0.588173
H	4.326001	3.390666	-0.079052
H	4.511107	3.280305	-1.813491
H	4.115879	-1.926499	1.428044
H	3.226487	-0.914929	2.541145
H	6.677644	3.490624	-0.691422
H	6.384366	2.070746	0.272773
H	1.950917	-3.069658	0.766174
H	2.445548	-3.307159	2.435153
H	6.414693	0.637994	-1.786711
H	7.889316	1.584151	-1.669106
H	6.619114	2.071067	-2.784874
H	-0.862864	1.975490	-1.952402
H	-1.271440	0.896248	2.175292
H	-3.676952	-2.650407	0.163929
H	0.913597	3.571955	-1.347443
H	0.506377	2.460232	2.762799
H	1.618965	3.808132	1.010423

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	1.716774
S2	C15	1.748533
S2	C13	1.817965
O3	C15	1.360171
O3	C16	1.366636
O4	C15	1.189053
N5	C17	1.325329
N5	N6	1.307497
N6	C25	1.309826
C7	H26	1.095880
C7	C9	1.524226
C7	H27	1.095282
C7	C8	1.524131
C8	C10	1.525726
C8	H28	1.092664
C8	H29	1.094303
C9	C11	1.521603
C9	H30	1.094022
C9	H31	1.093589
C10	C12	1.526715
C10	H32	1.095197
C10	H33	1.094716
C11	H35	1.093879
C11	H34	1.095173
C11	C13	1.521506
C12	H36	1.093079
C12	H37	1.093399
C12	C14	1.522059
C13	H38	1.090397
C13	H39	1.090674
C14	H42	1.091336
C14	H41	1.090087
C14	H40	1.090754
C16	C21	1.367084
C16	C17	1.403284
C17	C18	1.475703
C18	C19	1.394753
C18	C20	1.394367
C19	C22	1.383513
C19	H43	1.081155
C20	C23	1.386616
C20	H44	1.080928
C21	H45	1.080861
C21	C25	1.390527
C22	C24	1.388005
C22	H46	1.082110
C23	C24	1.385480
C23	H47	1.081733
C24	H48	1.082167

Total SCF energy

	Value	Units
Total Energy	-1856.30782890	Eh
Nuclear Repulsion	2500.23485654	Eh
Electronic Energy	-4356.54268544	Eh
One Electron Energy	-7512.32332440	Eh
Two Electron Energy	3155.78063896	Eh
Potential Energy	-3706.96195428	Eh
Kinetic Energy	1850.65412539	Eh
Virial Ratio	2.00305498
Dispersion correction	-0.027136464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	75.03889	-73.57607	1.46282
y	21.97578	-22.49184	-0.51607
z	2.88906	-1.56927	1.31979
μ [Debye]			5.17678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3078289	Eh
Final Single Point Energy	-1856.33496536
Nuclear Repulsion	2500.23485654	Eh
Dispersion correction	-0.027136464	Eh

Report data

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