pyributicarb_CONF52_octanol

Title:	pyributicarb_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378946
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF52_octanol
S	2.577227	-1.850477	-0.476014
O	1.282877	0.110501	0.720612
O	-1.624252	3.091653	-0.964923
N	2.335567	0.713098	-1.129679
N	0.356555	1.952176	-1.056662
C	-2.726054	-2.771178	0.463263
C	-1.584926	-2.111337	1.230205
C	-2.692766	-4.284746	0.707215
C	-2.631494	-2.527589	-1.041969
C	-4.058647	-2.201331	0.962876
C	-0.625428	-1.327849	0.601299
C	-1.488941	-2.272781	2.616952
C	0.394481	-0.741260	1.339002
C	-0.469002	-1.678904	3.339415
C	0.495078	-0.905088	2.703978
C	2.030269	-0.304657	-0.309104
C	1.682610	1.970652	-1.031816
C	3.333910	0.522306	-2.171175
C	2.426443	3.131094	-0.958763
C	1.726939	4.335690	-0.914563
C	-0.290936	3.092515	-0.978728
C	0.350932	4.335455	-0.918374
C	-2.296374	1.839798	-0.950427
H	-2.821051	-4.537579	1.760602
H	-3.496667	-4.776552	0.155188
H	-1.748187	-4.719560	0.374472
H	-3.455190	-3.033947	-1.548471
H	-2.702301	-1.467417	-1.296628
H	-1.703295	-2.915325	-1.466948
H	-4.893997	-2.656727	0.426135
H	-4.212333	-2.389097	2.026693
H	-4.112194	-1.121907	0.805000
H	-0.662798	-1.154057	-0.465942
H	-2.222922	-2.867691	3.145907
H	-0.418321	-1.819360	4.411436
H	1.296414	-0.435925	3.260032
H	3.385520	1.419153	-2.780829
H	3.058892	-0.314168	-2.811206
H	4.316744	0.325384	-1.744964
H	3.506877	3.106767	-0.929394
H	2.268593	5.270801	-0.860379
H	-0.221392	5.251859	-0.872348
H	-2.084541	1.252312	-1.844719
H	-3.358307	2.073781	-0.924027
H	-2.040935	1.253233	-0.066230

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C16	1.648206
O2	C13	1.377371
O2	C16	1.338382
O3	C23	1.420950
O3	C21	1.333388
N4	C17	1.420342
N4	C16	1.342526
N4	C18	1.455268
N5	C17	1.326416
N5	C21	1.313656
C6	C8	1.533463
C6	C9	1.527744
C6	C10	1.533018
C6	C7	1.525045
C7	C11	1.389249
C7	C12	1.399409
C8	H24	1.090874
C8	H25	1.092183
C8	H26	1.091792
C9	H29	1.092016
C9	H27	1.091521
C9	H28	1.092625
C10	H32	1.092222
C10	H30	1.092376
C10	H31	1.091138
C11	C13	1.388707
C11	H33	1.081944
C12	H34	1.082792
C12	C14	1.383806
C13	C15	1.378448
C14	H35	1.082370
C14	C15	1.389972
C15	H36	1.082335
C17	C19	1.380308
C18	H38	1.088560
C18	H39	1.089218
C18	H37	1.085669
C19	H40	1.081107
C19	C20	1.393668
C20	H41	1.082016
C20	C22	1.376012
C21	C22	1.400192
C22	H42	1.081420
C23	H43	1.090766
C23	H44	1.087725
C23	H45	1.091381

Solvation input


CPCM Dielectric	-0.02376433Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1357.41560145	Eh
Nuclear Repulsion	2123.88088697	Eh
Electronic Energy	-3481.29648842	Eh
One Electron Energy	-6075.67436619	Eh
Two Electron Energy	2594.37787777	Eh
Potential Energy	-2709.90804182	Eh
Kinetic Energy	1352.49244037	Eh
Virial Ratio	2.00364007
Dispersion correction	-0.023732201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.95713	21.39204	-0.56509
y	-12.76259	14.56688	1.80429
z	-1.50094	1.06790	-0.43304
μ [Debye]			4.93025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41560145	Eh
Final Single Point Energy	-1357.43933365
CPCM Dielectric	-0.02376433	Eh
Nuclear Repulsion	2123.88088697	Eh
Dispersion correction	-0.023732201	Eh

Report data

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