pyridate_CONF551_octanol

Title:	pyridate_CONF551_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375660
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_CONF551_octanol
Cl	-4.858292	-1.754396	-3.569390
S	0.689862	-2.271109	1.382003
O	-1.478163	-1.892887	0.172631
O	0.122698	-0.441412	-0.459002
N	-3.801122	0.690485	-0.834225
N	-4.384094	0.125342	-1.864552
C	4.469333	0.407236	0.047720
C	5.846973	1.056806	0.018896
C	4.520619	-1.110973	0.173020
C	5.775741	2.575358	-0.076068
C	3.151851	-1.787935	0.129512
C	7.137983	3.255914	-0.094032
C	2.279075	-1.394015	1.309910
C	7.033876	4.770458	-0.189778
C	-0.230117	-1.363518	0.212167
C	-2.441533	-1.218458	-0.519994
C	-2.863529	0.066863	-0.142068
C	-2.277179	0.796307	0.997467
C	-2.142314	0.192042	2.245967
C	-1.842903	2.108316	0.818753
C	-3.041190	-1.826641	-1.586824
C	-1.562750	0.888467	3.296450
C	-1.259630	2.797731	1.869740
C	-1.113331	2.187802	3.108934
C	-4.033190	-1.084562	-2.218360
H	3.921715	0.674688	-0.863012
H	3.900193	0.835377	0.878840
H	6.421292	0.662605	-0.826732
H	6.401571	0.774418	0.920820
H	5.033685	-1.387625	1.100382
H	5.127743	-1.517673	-0.641373
H	5.192391	2.961837	0.767387
H	5.221046	2.855006	-0.978868
H	2.649125	-1.537319	-0.807557
H	3.285747	-2.872107	0.133029
H	7.693245	2.984548	0.809507
H	7.725049	2.875388	-0.935844
H	2.766693	-1.654300	2.252152
H	2.069919	-0.325442	1.346960
H	6.480992	5.184426	0.656370
H	6.514176	5.076203	-1.100361
H	8.017595	5.242811	-0.200393
H	-2.505214	-0.814508	2.411891
H	-1.942776	2.582553	-0.149392
H	-2.752983	-2.814327	-1.920929
H	-1.465201	0.413155	4.263813
H	-0.912026	3.811461	1.718538
H	-0.652659	2.725911	3.927349

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	1.718939
S2	C13	1.816615
S2	C15	1.743158
O3	C15	1.356250
O3	C16	1.364795
O4	C15	1.193828
N5	N6	1.311799
N5	C17	1.321766
N6	C25	1.308503
C7	H27	1.094525
C7	H26	1.095832
C7	C9	1.524234
C7	C8	1.523373
C8	C10	1.523185
C8	H28	1.095593
C8	H29	1.095805
C9	C11	1.527644
C9	H30	1.095342
C9	H31	1.094185
C10	C12	1.522886
C10	H32	1.095938
C10	H33	1.095873
C11	C13	1.519951
C11	H35	1.092414
C11	H34	1.092538
C12	H36	1.094686
C12	C14	1.521134
C12	H37	1.094575
C13	H38	1.092401
C13	H39	1.089480
C14	H42	1.091299
C14	H41	1.092122
C14	H40	1.092253
C16	C17	1.404621
C16	C21	1.366602
C17	C18	1.474597
C18	C20	1.393521
C18	C19	1.393584
C19	C22	1.387233
C19	H43	1.082760
C20	C23	1.385667
C20	H44	1.082673
C21	H45	1.081764
C21	C25	1.390533
C22	H46	1.082233
C22	C24	1.387592
C23	C24	1.388891
C23	H47	1.082284
C24	H48	1.082397

Solvation input


CPCM Dielectric	-0.02532323Eh
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	-1856.33409786	Eh
Nuclear Repulsion	2388.10613776	Eh
Electronic Energy	-4244.44023562	Eh
One Electron Energy	-7288.42406583	Eh
Two Electron Energy	3043.98383021	Eh
Potential Energy	-3706.94143194	Eh
Kinetic Energy	1850.60733408	Eh
Virial Ratio	2.00309453
Dispersion correction	-0.022277922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	79.71598	-77.36955	2.34643
y	27.37026	-28.70654	-1.33628
z	16.64316	-15.18180	1.46136
μ [Debye]			7.80416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33409786	Eh
Final Single Point Energy	-1856.35637578
CPCM Dielectric	-0.02532323	Eh
Nuclear Repulsion	2388.10613776	Eh
Dispersion correction	-0.022277922	Eh

Report data

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