terbutryne_CONF1_octanol

Title:	terbutryne_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402618
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19N5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
terbutryne_CONF1_octanol
S	-0.685254	3.064218	-0.122718
N	1.804334	-1.135592	0.070913
N	-0.453825	-1.303611	0.221185
N	0.571694	0.817102	-0.013725
N	-2.742138	-1.384339	0.431960
N	-1.776459	0.662202	0.185442
C	3.148335	-0.560504	-0.047782
C	3.461359	0.372624	1.121847
C	4.105329	-1.749569	-0.001438
C	3.321954	0.170454	-1.378548
C	0.620477	-0.515167	0.091688
C	-1.619539	-0.675487	0.272076
C	-2.839948	-2.826012	0.414091
C	-0.651132	1.320826	0.038372
C	-3.266478	-3.372937	-0.937962
C	-2.447605	3.433253	-0.049773
H	4.493400	0.721675	1.054677
H	2.814260	1.248168	1.129796
H	3.347260	-0.143849	2.076878
H	3.921771	-2.444853	-0.823691
H	4.010510	-2.300912	0.936976
H	5.137047	-1.407342	-0.080979
H	4.353642	0.510324	-1.486168
H	3.099634	-0.489165	-2.219235
H	2.675512	1.043461	-1.450890
H	1.746275	-2.138229	0.162913
H	-3.600183	-0.855233	0.408512
H	-1.878609	-3.242259	0.707336
H	-3.559311	-3.124326	1.178639
H	-4.236096	-2.973429	-1.239225
H	-2.541886	-3.125638	-1.714550
H	-3.355320	-4.459502	-0.897024
H	-2.883876	3.134075	0.900507
H	-2.990105	2.964235	-0.867615
H	-2.535432	4.514933	-0.148344

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	C14	1.751151
S1	C16	1.802051
N2	H26	1.008522
N2	C11	1.336741
N2	C7	1.466681
N3	C11	1.338857
N3	C12	1.325149
N4	C11	1.337323
N4	C14	1.323539
N5	H27	1.008337
N5	C13	1.445098
N5	C12	1.337259
N6	C14	1.312165
N6	C12	1.349645
C7	C9	1.527043
C7	C10	1.528195
C7	C8	1.528641
C8	H17	1.091539
C8	H19	1.091718
C8	H18	1.088750
C9	H22	1.089903
C9	H20	1.092343
C9	H21	1.092516
C10	H24	1.091457
C10	H23	1.091547
C10	H25	1.088697
C13	H29	1.091333
C13	H28	1.087854
C13	C15	1.519573
C15	H31	1.090541
C15	H30	1.091112
C15	H32	1.090959
C16	H35	1.089707
C16	H34	1.087727
C16	H33	1.087599

Solvation input


CPCM Dielectric	-0.01905659Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1064.61492269	Eh
Nuclear Repulsion	1266.33326436	Eh
Electronic Energy	-2330.94818705	Eh
One Electron Energy	-3969.71058275	Eh
Two Electron Energy	1638.76239570	Eh
Potential Energy	-2125.52068780	Eh
Kinetic Energy	1060.90576511	Eh
Virial Ratio	2.00349622
Dispersion correction	-0.013948319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.83988	-8.44780	-0.60792
y	-11.88186	10.56619	-1.31566
z	-2.25242	2.31027	0.05784
μ [Debye]			3.68682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.61492269	Eh
Final Single Point Energy	-1064.62887101
CPCM Dielectric	-0.01905659	Eh
Nuclear Repulsion	1266.33326436	Eh
Dispersion correction	-0.013948319	Eh

Report data

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