molinate_CONF1_water

Title:	molinate_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367284
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H17NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
molinate_CONF1_water
S	1.676700	-0.928727	0.027649
O	1.123629	1.598572	0.510185
N	-0.505128	0.456429	-0.586393
C	-2.951469	-1.214268	0.514013
C	-2.961809	0.237174	0.987621
C	-1.624420	-1.706977	-0.047031
C	-2.843385	1.240847	-0.158978
C	-1.008763	-0.805458	-1.111386
C	-1.416754	1.597437	-0.563983
C	0.693533	0.568382	0.011556
C	3.239346	-0.307442	0.704068
C	4.101193	0.411272	-0.313858
H	-3.237357	-1.867491	1.342123
H	-3.730657	-1.330247	-0.246099
H	-3.904741	0.415000	1.508982
H	-2.172473	0.405743	1.728144
H	-1.768071	-2.696274	-0.488822
H	-0.905760	-1.839098	0.766069
H	-3.324076	2.182598	0.114859
H	-3.402213	0.865687	-1.020346
H	-0.203152	-1.327321	-1.630855
H	-1.740888	-0.571004	-1.885801
H	-1.425387	2.076610	-1.546758
H	-1.021186	2.327461	0.136955
H	3.030384	0.311635	1.575641
H	3.743734	-1.204064	1.067065
H	4.355111	-0.241556	-1.148175
H	3.607632	1.296334	-0.712373
H	5.032838	0.732791	0.154608

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	C11	1.812567
S1	C10	1.791148
O2	C10	1.222663
N3	C10	1.344197
N3	C8	1.456580
N3	C9	1.460638
C4	C6	1.522692
C4	C5	1.526792
C4	H13	1.092794
C4	H14	1.094694
C5	H16	1.095373
C5	C7	1.528422
C5	H15	1.092044
C6	H17	1.092943
C6	C8	1.524671
C6	H18	1.093188
C7	H19	1.092220
C7	H20	1.093155
C7	C9	1.525274
C8	H21	1.091420
C8	H22	1.091189
C9	H24	1.086611
C9	H23	1.093402
C11	H25	1.089294
C11	H26	1.090919
C11	C12	1.515092
C12	H28	1.088922
C12	H29	1.091237
C12	H27	1.089378

Solvation input


CPCM Dielectric	-0.01915531Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-881.46040659	Eh
Nuclear Repulsion	871.79905967	Eh
Electronic Energy	-1753.25946626	Eh
One Electron Energy	-2936.57926781	Eh
Two Electron Energy	1183.31980156	Eh
Potential Energy	-1759.95642393	Eh
Kinetic Energy	878.49601734	Eh
Virial Ratio	2.00337439
Dispersion correction	-0.011894182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.68206	5.65237	-1.02968
y	-0.54992	-0.38812	-0.93804
z	-0.33283	-0.27740	-0.61023
μ [Debye]			3.86532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.46040659	Eh
Final Single Point Energy	-881.47230077
CPCM Dielectric	-0.01915531	Eh
Nuclear Repulsion	871.79905967	Eh
Dispersion correction	-0.011894182	Eh

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