tebuthiuron_CONF1_water

Title:	tebuthiuron_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402641
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_CONF1_water
S	-0.850776	-1.203040	-0.000181
O	4.096363	-0.741600	-0.001006
N	-0.998034	1.321091	0.000209
N	1.821356	-0.806761	0.001068
N	0.321940	1.043942	0.000691
N	2.980273	1.225145	-0.000634
C	-3.256848	0.289506	-0.000574
C	-1.754666	0.282403	-0.000108
C	-3.764560	1.729500	-0.000479
C	-3.763236	-0.433575	1.252251
C	-3.762670	-0.433545	-1.253662
C	0.582537	-0.228492	0.000768
C	1.861056	-2.263184	0.000996
C	3.049553	-0.106138	-0.000135
C	4.146720	2.074963	-0.000665
H	-4.855105	1.724990	0.000303
H	-3.433671	2.277087	0.881641
H	-3.434878	2.277205	-0.882997
H	-3.390921	0.037940	2.162580
H	-4.853299	-0.405589	1.280659
H	-3.465092	-1.483511	1.269719
H	-3.391608	0.039328	-2.163780
H	-3.462875	-1.483055	-1.272270
H	-4.852785	-0.407044	-1.281416
H	1.377466	-2.665496	-0.889720
H	1.377782	-2.665915	0.891761
H	2.889960	-2.598323	0.000837
H	2.065520	1.664097	0.000429
H	4.154666	2.713090	0.882379
H	4.153790	2.714743	-0.882520
H	5.055888	1.483141	-0.001790

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	1.733243
S1	C8	1.738838
O2	C14	1.224591
N3	C8	1.285054
N3	N5	1.348756
N4	C14	1.413981
N4	C13	1.456964
N4	C12	1.367138
N5	C12	1.298845
N6	C14	1.333085
N6	H28	1.014620
N6	C15	1.443187
C7	C8	1.502199
C7	C9	1.526877
C7	C10	1.532594
C7	C11	1.532608
C9	H18	1.089729
C9	H17	1.089713
C9	H16	1.090555
C10	H21	1.091586
C10	H20	1.090792
C10	H19	1.090708
C11	H22	1.090693
C11	H23	1.091648
C11	H24	1.090790
C13	H27	1.082110
C13	H26	1.090508
C13	H25	1.090454
C15	H30	1.089512
C15	H31	1.084823
C15	H29	1.089512

Solvation input


CPCM Dielectric	-0.02529762Eh
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	-1045.11368368	Eh
Nuclear Repulsion	1168.49561521	Eh
Electronic Energy	-2213.60929888	Eh
One Electron Energy	-3748.80724043	Eh
Two Electron Energy	1535.19794154	Eh
Potential Energy	-2086.76503056	Eh
Kinetic Energy	1041.65134689	Eh
Virial Ratio	2.00332389
Dispersion correction	-0.012332711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.20949	11.15344	-2.05605
y	2.88182	-3.53909	-0.65727
z	-0.00217	0.00377	0.00160
μ [Debye]			5.48661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1045.11368368	Eh
Final Single Point Energy	-1045.12601639
CPCM Dielectric	-0.02529762	Eh
Nuclear Repulsion	1168.49561521	Eh
Dispersion correction	-0.012332711	Eh

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