tebuthiuron_CONF5_water

Title:	tebuthiuron_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402638
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H16N4OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
tebuthiuron_CONF5_water
S	-0.412896	0.120800	-0.733029
O	2.057136	0.213920	-1.437459
N	-1.581576	-0.236627	1.486168
N	1.860218	-0.146363	0.794005
N	-0.260880	-0.291912	1.767689
N	3.942255	-0.007893	-0.201302
C	-3.237432	0.085662	-0.314419
C	-1.839643	-0.029387	0.241337
C	-3.911878	1.309204	0.313294
C	-4.016894	-1.182118	0.044406
C	-3.210289	0.248426	-1.833519
C	0.487541	-0.124503	0.722216
C	2.493889	-0.361762	2.088947
C	2.613370	0.031971	-0.357622
C	4.870240	0.152382	-1.296382
H	-3.374221	2.227540	0.071169
H	-4.930937	1.410465	-0.064625
H	-3.962440	1.223961	1.398615
H	-5.038962	-1.112060	-0.332001
H	-3.558624	-2.068145	-0.398180
H	-4.065868	-1.330486	1.122644
H	-2.685007	1.154497	-2.142769
H	-2.746294	-0.605479	-2.331048
H	-4.229868	0.326597	-2.212802
H	3.090798	-1.272996	2.084657
H	1.729832	-0.468318	2.848401
H	3.120183	0.486826	2.361579
H	4.344642	-0.166045	0.707082
H	5.524798	1.005409	-1.122809
H	4.334373	0.317167	-2.224904
H	5.487907	-0.737468	-1.410461

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	C12	1.728785
S1	C8	1.734230
O2	C14	1.228230
N3	C8	1.288080
N3	N5	1.351499
N4	C12	1.374727
N4	C13	1.457673
N4	C14	1.387547
N5	C12	1.296601
N6	C14	1.338641
N6	C15	1.444315
N6	H28	1.006026
C7	C11	1.528036
C7	C9	1.531651
C7	C10	1.530876
C7	C8	1.508614
C9	H17	1.091585
C9	H16	1.091348
C9	H18	1.089837
C10	H21	1.089499
C10	H20	1.091301
C10	H19	1.091427
C11	H22	1.092026
C11	H24	1.090646
C11	H23	1.091778
C13	H25	1.089342
C13	H26	1.082547
C13	H27	1.089346
C15	H29	1.089141
C15	H30	1.084648
C15	H31	1.089201

Solvation input


CPCM Dielectric	-0.03311690Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1045.11424951	Eh
Nuclear Repulsion	1173.01980127	Eh
Electronic Energy	-2218.13405078	Eh
One Electron Energy	-3759.07407230	Eh
Two Electron Energy	1540.94002152	Eh
Potential Energy	-2086.75374896	Eh
Kinetic Energy	1041.63949944	Eh
Virial Ratio	2.00333585
Dispersion correction	-0.012069812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.40279	8.72439	2.32159
y	0.38383	-0.39311	-0.00929
z	-1.58942	1.51859	-0.07083
μ [Debye]			5.90381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1045.11424951	Eh
Final Single Point Energy	-1045.12631932
CPCM Dielectric	-0.0331169	Eh
Nuclear Repulsion	1173.01980127	Eh
Dispersion correction	-0.012069812	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License