terbutryne_CONF5_water

Title:	terbutryne_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402609
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_CONF5_water
S	-0.693393	3.090273	0.055820
N	1.744411	-1.141657	-0.074857
N	-0.513350	-1.284959	-0.220693
N	0.534889	0.830080	-0.021549
N	-2.802576	-1.347251	-0.408069
N	-1.820601	0.693471	-0.164173
C	3.098210	-0.585805	0.025842
C	3.291331	0.182407	1.331964
C	4.036841	-1.790000	0.016859
C	3.425807	0.303932	-1.172362
C	0.570085	-0.504288	-0.106160
C	-1.673876	-0.646161	-0.252972
C	-2.891046	-2.790461	-0.374257
C	-0.685591	1.343660	-0.055633
C	-2.936030	-3.369931	1.029901
C	-2.446385	3.499547	0.004442
H	4.329688	0.505725	1.419465
H	2.662806	1.069032	1.381181
H	3.065761	-0.447133	2.194083
H	5.072325	-1.457815	0.084150
H	3.931547	-2.369396	-0.902637
H	3.843243	-2.453402	0.861997
H	3.309795	-0.242813	-2.109529
H	2.790830	1.186759	-1.210726
H	4.461643	0.641119	-1.111140
H	1.676534	-2.144681	-0.150589
H	-3.660551	-0.824367	-0.332339
H	-3.795206	-3.067422	-0.915489
H	-2.055698	-3.210309	-0.931832
H	-3.796898	-2.993772	1.583624
H	-3.018206	-4.456405	0.984261
H	-2.035790	-3.126423	1.594221
H	-2.978787	3.100707	0.865605
H	-2.915232	3.155060	-0.914791
H	-2.500886	4.588114	0.035051

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	1.800868
S1	C14	1.750183
N2	C11	1.336511
N2	H26	1.008167
N2	C7	1.466930
N3	C11	1.340297
N3	C12	1.325113
N4	C11	1.337511
N4	C14	1.324574
N5	H27	1.007603
N5	C13	1.446314
N5	C12	1.337739
N6	C12	1.350566
N6	C14	1.312545
C7	C9	1.526825
C7	C8	1.527547
C7	C10	1.527954
C8	H19	1.091078
C8	H17	1.091044
C8	H18	1.087920
C9	H22	1.091715
C9	H20	1.089542
C9	H21	1.091906
C10	H25	1.091054
C10	H24	1.088141
C10	H23	1.091179
C13	H28	1.089562
C13	H29	1.088563
C13	C15	1.519694
C15	H31	1.090533
C15	H32	1.090039
C15	H30	1.090504
C16	H35	1.090360
C16	H33	1.088176
C16	H34	1.087878

Solvation input


CPCM Dielectric	-0.02211482Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1064.60377384	Eh
Nuclear Repulsion	1268.82440505	Eh
Electronic Energy	-2333.42817888	Eh
One Electron Energy	-3974.79189510	Eh
Two Electron Energy	1641.36371622	Eh
Potential Energy	-2125.51092923	Eh
Kinetic Energy	1060.90715539	Eh
Virial Ratio	2.00348439
Dispersion correction	-0.014071233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.48448	-9.11338	-0.62891
y	-12.06356	10.71885	-1.34471
z	2.47841	-2.47805	0.00036
μ [Debye]			3.77333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1064.60377384	Eh
Final Single Point Energy	-1064.61784507
CPCM Dielectric	-0.02211482	Eh
Nuclear Repulsion	1268.82440505	Eh
Dispersion correction	-0.014071233	Eh

Report data

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