vernolate_CONF85_water

Title:	vernolate_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365526
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF85_water
S	-1.093611	-1.219103	0.174583
O	-0.501490	0.660385	-1.576198
N	1.147830	0.169573	-0.096505
C	1.630496	-0.598531	1.045772
C	2.026769	1.218534	-0.608773
C	2.188256	-1.973203	0.699148
C	1.996138	2.492493	0.227406
C	-0.078741	0.022371	-0.622431
C	3.394610	-1.939783	-0.225544
C	0.638255	3.172944	0.299466
C	-2.658632	-0.993822	-0.713420
C	-3.484405	0.194785	-0.247747
C	-3.946522	0.088579	1.195486
H	0.838889	-0.688195	1.793105
H	2.412005	-0.004416	1.521817
H	1.762178	1.434773	-1.642248
H	3.042075	0.821552	-0.626095
H	2.465070	-2.448856	1.643341
H	1.404435	-2.597075	0.263806
H	2.353442	2.274825	1.237796
H	2.728161	3.177590	-0.207823
H	3.786380	-2.945145	-0.383363
H	3.147931	-1.533728	-1.207183
H	4.201407	-1.334594	0.192105
H	0.703700	4.093988	0.879448
H	0.265633	3.434758	-0.691646
H	-0.110791	2.544234	0.783294
H	-3.200245	-1.924910	-0.533462
H	-2.452871	-0.951498	-1.782053
H	-2.923304	1.119020	-0.395718
H	-4.355587	0.257935	-0.905733
H	-4.561565	0.945409	1.471223
H	-4.542732	-0.811708	1.355230
H	-3.103667	0.055244	1.887159

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	C8	1.790656
S1	C11	1.813447
O2	C8	1.222886
N3	C5	1.461257
N3	C4	1.458680
N3	C8	1.342663
C4	H14	1.092331
C4	H15	1.091031
C4	C6	1.523472
C5	H17	1.090294
C5	H16	1.088503
C5	C7	1.524174
C6	H19	1.092298
C6	H18	1.092873
C6	C9	1.520349
C7	H21	1.092996
C7	H20	1.093587
C7	C10	1.520543
C9	H22	1.090478
C9	H23	1.090572
C9	H24	1.091607
C10	H27	1.091071
C10	H25	1.090406
C10	H26	1.090732
C11	C12	1.520375
C11	H29	1.089085
C11	H28	1.092087
C12	H30	1.091302
C12	H31	1.093568
C12	C13	1.519129
C13	H34	1.090838
C13	H33	1.091559
C13	H32	1.090168

Solvation input


CPCM Dielectric	-0.02039284Eh
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	-921.98297749	Eh
Nuclear Repulsion	994.66731947	Eh
Electronic Energy	-1916.65029695	Eh
One Electron Energy	-3235.48067488	Eh
Two Electron Energy	1318.83037793	Eh
Potential Energy	-1840.74276998	Eh
Kinetic Energy	918.75979250	Eh
Virial Ratio	2.00350819
Dispersion correction	-0.014691075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.90636	-2.99624	0.91012
y	4.75349	-5.07428	-0.32080
z	4.69265	-3.53557	1.15708
μ [Debye]			3.82966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98297749	Eh
Final Single Point Energy	-921.99766856
CPCM Dielectric	-0.02039284	Eh
Nuclear Repulsion	994.66731947	Eh
Dispersion correction	-0.014691075	Eh

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