tebuthiuron_CONF2_gas

Title:	tebuthiuron_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402647
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_CONF2_gas
S	-0.850330	-1.231760	0.121089
O	4.097137	-0.729766	0.037649
N	-1.008362	1.285619	-0.066412
N	1.822539	-0.811795	0.081235
N	0.306794	1.018713	-0.051575
N	2.965436	1.225353	-0.134258
C	-3.266988	0.295601	-0.024992
C	-1.760400	0.248627	0.015015
C	-3.867372	-1.056943	0.357227
C	-3.694534	0.662055	-1.451422
C	-3.751439	1.368258	0.954552
C	0.580158	-0.247904	0.041011
C	1.891611	-2.254653	0.222585
C	3.059271	-0.105107	-0.006354
C	4.130146	2.065951	-0.236668
H	-3.576452	-1.364262	1.363295
H	-4.955943	-0.996703	0.336469
H	-3.578706	-1.847304	-0.339524
H	-3.353367	-0.081638	-2.173246
H	-4.782687	0.717391	-1.517140
H	-3.284621	1.628039	-1.744052
H	-3.332122	2.342934	0.711392
H	-4.839547	1.443240	0.917925
H	-3.465815	1.126542	1.978962
H	2.933077	-2.551673	0.245010
H	1.407146	-2.754864	-0.618528
H	1.417335	-2.579432	1.150756
H	2.043186	1.649098	-0.150323
H	4.163822	2.784693	0.583353
H	4.127357	2.619474	-1.176774
H	5.029777	1.459801	-0.198435

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	1.738011
S1	C8	1.740984
O2	C14	1.212147
N3	C8	1.283567
N3	N5	1.342049
N4	C14	1.427090
N4	C13	1.451410
N4	C12	1.364955
N5	C12	1.299084
N6	C14	1.339884
N6	H28	1.015068
N6	C15	1.440015
C7	C10	1.533554
C7	C8	1.507851
C7	C9	1.528374
C7	C11	1.531271
C9	H16	1.091445
C9	H17	1.090434
C9	H18	1.092456
C10	H21	1.089397
C10	H20	1.091539
C10	H19	1.091102
C11	H22	1.088553
C11	H24	1.090607
C11	H23	1.091303
C13	H25	1.083224
C13	H27	1.091751
C13	H26	1.091965
C15	H31	1.085456
C15	H30	1.090960
C15	H29	1.090944

Total SCF energy

	Value	Units
Total Energy	-1045.10127163	Eh
Nuclear Repulsion	1167.58412653	Eh
Electronic Energy	-2212.68539816	Eh
One Electron Energy	-3746.80881385	Eh
Two Electron Energy	1534.12341569	Eh
Potential Energy	-2086.76794865	Eh
Kinetic Energy	1041.66667701	Eh
Virial Ratio	2.00329721
Dispersion correction	-0.012331887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.14629	11.78979	-1.35651
y	3.26494	-3.65924	-0.39430
z	-0.58938	0.60650	0.01712
μ [Debye]			3.59093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1045.10127163	Eh
Final Single Point Energy	-1045.11360352
Nuclear Repulsion	1167.58412653	Eh
Dispersion correction	-0.012331887	Eh

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