tebuthiuron_CONF4_water

Title:	tebuthiuron_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402639
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_CONF4_water
S	-0.421905	0.582191	-0.436475
O	2.043453	1.146225	-0.890374
N	-1.581476	-1.208011	0.936189
N	1.857755	-0.655811	0.477312
N	-0.256507	-1.437824	1.095640
N	3.934587	0.147024	-0.145820
C	-3.225387	0.277770	-0.178461
C	-1.846323	-0.202942	0.177699
C	-3.378716	1.738431	0.260289
C	-4.277812	-0.576332	0.523785
C	-3.415165	0.174915	-1.696486
C	0.485622	-0.595761	0.448283
C	2.499020	-1.703746	1.262224
C	2.605068	0.273804	-0.233649
C	4.856789	1.025797	-0.826410
H	-2.671753	2.397273	-0.247484
H	-4.382024	2.095654	0.023438
H	-3.227822	1.849154	1.335123
H	-4.184536	-0.526372	1.608712
H	-5.271925	-0.213105	0.259102
H	-4.217069	-1.623504	0.227443
H	-2.709250	0.803216	-2.242859
H	-3.288624	-0.851509	-2.043755
H	-4.419857	0.500603	-1.970909
H	1.738970	-2.314403	1.732861
H	3.118507	-1.276780	2.049745
H	3.103811	-2.351232	0.628417
H	4.342036	-0.588962	0.405678
H	5.478835	0.465735	-1.523379
H	5.507661	1.526684	-0.111169
H	4.316650	1.783251	-1.383981

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	1.730310
S1	C8	1.738566
O2	C14	1.227932
N3	C8	1.286707
N3	N5	1.354172
N4	C12	1.373753
N4	C13	1.457901
N4	C14	1.388570
N5	C12	1.295722
N6	H28	1.005903
N6	C15	1.444265
N6	C14	1.338435
C7	C11	1.533295
C7	C9	1.532822
C7	C8	1.503247
C7	C10	1.526512
C9	H18	1.091007
C9	H17	1.091024
C9	H16	1.091651
C10	H20	1.090987
C10	H19	1.090075
C10	H21	1.089990
C11	H22	1.091605
C11	H24	1.091232
C11	H23	1.090942
C13	H26	1.089153
C13	H25	1.082625
C13	H27	1.089368
C15	H30	1.089078
C15	H31	1.084607
C15	H29	1.089209

Solvation input


CPCM Dielectric	-0.03356088Eh
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	-1045.11482945	Eh
Nuclear Repulsion	1173.75267614	Eh
Electronic Energy	-2218.86750559	Eh
One Electron Energy	-3760.53276696	Eh
Two Electron Energy	1541.66526137	Eh
Potential Energy	-2086.75622440	Eh
Kinetic Energy	1041.64139495	Eh
Virial Ratio	2.00333458
Dispersion correction	-0.012072126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.23844	8.59222	2.35378
y	1.59078	-1.53006	0.06072
z	-1.19240	1.11450	-0.07790
μ [Debye]			5.98809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1045.11482945	Eh
Final Single Point Energy	-1045.12690158
CPCM Dielectric	-0.03356088	Eh
Nuclear Repulsion	1173.75267614	Eh
Dispersion correction	-0.012072126	Eh

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