tebuthiuron_CONF3_water

Title:	tebuthiuron_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402640
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_CONF3_water
S	-0.852107	-1.208920	-0.013262
O	4.098855	-0.707239	-0.002275
N	-1.001555	1.315496	0.003353
N	1.820917	-0.805522	-0.007873
N	0.318264	1.039538	0.002597
N	2.970089	1.238237	0.014701
C	-3.260375	0.286866	0.002137
C	-1.757987	0.276757	-0.003380
C	-3.762801	1.728434	-0.032825
C	-3.761870	-0.400601	1.276661
C	-3.776403	-0.466187	-1.228377
C	0.579493	-0.232694	-0.004628
C	1.873692	-2.261225	-0.022691
C	3.039627	-0.092225	0.001737
C	4.169222	2.041877	0.025703
H	-4.853476	1.728699	-0.027343
H	-3.426042	2.298001	0.833010
H	-3.434574	2.251316	-0.930899
H	-4.851981	-0.372824	1.307689
H	-3.462008	-1.449121	1.324118
H	-3.387504	0.097858	2.171712
H	-3.480261	-1.516975	-1.223309
H	-4.866698	-0.437534	-1.248666
H	-3.411243	-0.017366	-2.153006
H	1.394346	-2.658795	-0.917727
H	1.394404	-2.677659	0.863863
H	2.905954	-2.586551	-0.026007
H	2.060481	1.685771	0.016300
H	4.783211	1.873606	-0.858874
H	4.778532	1.855878	0.909974
H	3.870161	3.085792	0.035594

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	1.732793
S1	C8	1.740101
O2	C14	1.224836
N3	C8	1.284995
N3	N5	1.348360
N4	C14	1.412140
N4	C12	1.367215
N4	C13	1.456735
N5	C12	1.298794
N6	C14	1.332341
N6	H28	1.013744
N6	C15	1.443564
C7	C8	1.502432
C7	C9	1.527014
C7	C10	1.532488
C7	C11	1.532168
C9	H18	1.089805
C9	H16	1.090689
C9	H17	1.089717
C10	H21	1.090746
C10	H20	1.091588
C10	H19	1.090906
C11	H22	1.091733
C11	H24	1.090743
C11	H23	1.090860
C13	H27	1.082318
C13	H25	1.090378
C13	H26	1.090464
C15	H30	1.089858
C15	H31	1.085953
C15	H29	1.089850

Solvation input


CPCM Dielectric	-0.02604969Eh
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	-1045.11516203	Eh
Nuclear Repulsion	1168.50907182	Eh
Electronic Energy	-2213.62423385	Eh
One Electron Energy	-3748.82243099	Eh
Two Electron Energy	1535.19819714	Eh
Potential Energy	-2086.76342773	Eh
Kinetic Energy	1041.64826571	Eh
Virial Ratio	2.00332828
Dispersion correction	-0.012414652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.12822	11.02483	-2.10339
y	2.82424	-3.50140	-0.67716
z	0.07432	-0.07512	-0.00080
μ [Debye]			5.61662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1045.11516203	Eh
Final Single Point Energy	-1045.12757668
CPCM Dielectric	-0.02604969	Eh
Nuclear Repulsion	1168.50907182	Eh
Dispersion correction	-0.012414652	Eh

Report data

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