pyridate_CONF89_octanol

Title:	pyridate_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375627
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_CONF89_octanol
Cl	-6.460608	-1.673261	-0.219876
S	0.648391	-0.770943	1.790000
O	-1.662922	-0.528805	0.833716
O	-0.441145	-2.079124	-0.248906
N	-3.522517	-0.341624	-2.263339
N	-4.695496	-0.792397	-1.886666
C	4.384758	0.436967	1.380544
C	4.933943	1.846520	1.563455
C	3.340502	0.351587	0.274220
C	5.991561	1.943236	2.655277
C	2.798229	-1.049925	0.015503
C	6.508493	3.359791	2.872737
C	2.093568	-1.702276	1.194900
C	7.588104	3.439732	3.941217
C	-0.539574	-1.254539	0.608874
C	-2.678863	-0.622388	-0.072680
C	-2.520111	-0.221924	-1.409824
C	-1.256598	0.322354	-1.940487
C	-0.579731	1.344790	-1.277583
C	-0.737053	-0.187780	-3.128363
C	-3.896586	-1.083555	0.341988
C	0.606832	1.842721	-1.795683
C	0.454242	0.305657	-3.636050
C	1.130335	1.319582	-2.969620
C	-4.884136	-1.127691	-0.635730
H	3.957892	0.101425	2.331478
H	5.207875	-0.251318	1.157993
H	4.107463	2.526777	1.797148
H	5.357330	2.198725	0.616403
H	3.779017	0.719383	-0.658318
H	2.512348	1.030844	0.500536
H	6.831694	1.285762	2.405404
H	5.579006	1.562071	3.596144
H	2.121866	-1.026605	-0.842530
H	3.621560	-1.714087	-0.266685
H	6.899899	3.753337	1.929394
H	5.673353	4.011084	3.148966
H	1.774156	-2.717633	0.960458
H	2.745788	-1.775545	2.066035
H	7.222561	3.077880	4.904609
H	7.933959	4.464310	4.087500
H	8.458262	2.836454	3.673771
H	-0.985753	1.777458	-0.371903
H	-1.257754	-0.982451	-3.647171
H	-4.073495	-1.401807	1.360603
H	1.121333	2.642909	-1.279942
H	0.856304	-0.103499	-4.553757
H	2.061803	1.702697	-3.366093

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	1.719257
S2	C13	1.819358
S2	C15	1.743613
O3	C15	1.356154
O3	C16	1.364715
O4	C15	1.193908
N5	C17	1.321981
N5	N6	1.311853
N6	C25	1.308758
C7	H27	1.095804
C7	H26	1.095024
C7	C9	1.523717
C7	C8	1.523778
C8	H29	1.095542
C8	H28	1.095642
C8	C10	1.523150
C9	H31	1.094737
C9	H30	1.094165
C9	C11	1.524871
C10	H33	1.095773
C10	C12	1.523527
C10	H32	1.095688
C11	C13	1.520883
C11	H34	1.092809
C11	H35	1.094813
C12	C14	1.521052
C12	H37	1.094506
C12	H36	1.094520
C13	H39	1.090704
C13	H38	1.089925
C14	H41	1.091226
C14	H42	1.092084
C14	H40	1.092100
C16	C21	1.366555
C16	C17	1.404823
C17	C18	1.474553
C18	C19	1.393903
C18	C20	1.393274
C19	C22	1.387189
C19	H43	1.082733
C20	C23	1.385789
C20	H44	1.082494
C21	H45	1.081738
C21	C25	1.390372
C22	H46	1.082128
C22	C24	1.387753
C23	H47	1.082242
C23	C24	1.388983
C24	H48	1.082405

Solvation input


CPCM Dielectric	-0.02499576Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.33407195	Eh
Nuclear Repulsion	2428.05695935	Eh
Electronic Energy	-4284.39103129	Eh
One Electron Energy	-7368.10566906	Eh
Two Electron Energy	3083.71463777	Eh
Potential Energy	-3706.93999314	Eh
Kinetic Energy	1850.60592120	Eh
Virial Ratio	2.00309528
Dispersion correction	-0.024842813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	85.13834	-82.70597	2.43237
y	24.82161	-24.54369	0.27792
z	18.76841	-17.01808	1.75033
μ [Debye]			7.64963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33407195	Eh
Final Single Point Energy	-1856.35891476
CPCM Dielectric	-0.02499576	Eh
Nuclear Repulsion	2428.05695935	Eh
Dispersion correction	-0.024842813	Eh

Report data

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