tebuthiuron_CONF1_gas

Title:	tebuthiuron_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402648
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_gas
S	-0.853873	-1.227478	-0.000217
O	4.097029	-0.732345	0.000076
N	-1.001335	1.300382	0.000607
N	1.820994	-0.814025	0.000340
N	0.313915	1.025296	0.000806
N	2.968196	1.232221	-0.000353
C	-3.261861	0.286098	-0.000349
C	-1.758211	0.264855	0.000075
C	-3.744430	1.736059	-0.000880
C	-3.780929	-0.428972	1.252631
C	-3.780149	-0.429633	-1.253276
C	0.581082	-0.245399	0.000378
C	1.888112	-2.263947	0.000281
C	3.060791	-0.103901	0.000049
C	4.131960	2.079978	-0.000381
H	-4.835146	1.755195	-0.001106
H	-3.394520	2.276053	0.877674
H	-3.394168	2.275505	-0.879633
H	-3.412268	0.047477	2.161392
H	-4.871220	-0.398261	1.275555
H	-3.483134	-1.478759	1.279168
H	-3.410383	0.045920	-2.162058
H	-3.482906	-1.479605	-1.278735
H	-4.870397	-0.398354	-1.277252
H	1.408748	-2.678297	-0.888859
H	1.408526	-2.678373	0.889258
H	2.929662	-2.562265	0.000384
H	2.045049	1.654987	0.000254
H	4.148318	2.716314	0.885707
H	4.143556	2.721824	-0.882515
H	5.032830	1.474348	-0.004663

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	1.738843
S1	C8	1.744960
O2	C14	1.211912
N3	C8	1.282645
N3	N5	1.343709
N4	C14	1.428766
N4	C12	1.364081
N4	C13	1.451475
N5	C12	1.298478
N6	C14	1.339327
N6	H28	1.015348
N6	C15	1.439805
C7	C8	1.503800
C7	C9	1.528156
C7	C11	1.533206
C7	C10	1.533204
C9	H18	1.088987
C9	H16	1.090884
C9	H17	1.088985
C10	H19	1.090303
C10	H21	1.091530
C10	H20	1.090964
C11	H23	1.091532
C11	H24	1.090960
C11	H22	1.090304
C13	H25	1.091808
C13	H26	1.091802
C13	H27	1.083430
C15	H30	1.090991
C15	H31	1.085529
C15	H29	1.091028

Total SCF energy

	Value	Units
Total Energy	-1045.10182737	Eh
Nuclear Repulsion	1167.86394423	Eh
Electronic Energy	-2212.96577159	Eh
One Electron Energy	-3747.36814229	Eh
Two Electron Energy	1534.40237070	Eh
Potential Energy	-2086.77321525	Eh
Kinetic Energy	1041.67138788	Eh
Virial Ratio	2.00329321
Dispersion correction	-0.012331447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.15643	11.81802	-1.33841
y	3.03548	-3.42697	-0.39149
z	-0.00447	0.00389	-0.00057
μ [Debye]			3.54452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1045.10182737	Eh
Final Single Point Energy	-1045.11415882
Nuclear Repulsion	1167.86394423	Eh
Dispersion correction	-0.012331447	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License