Hexythiazox_CONF2_gas

Title:	Hexythiazox_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343031
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
Hexythiazox_CONF2_gas
Cl	-5.526185	-2.711479	-0.085468
S	-0.827499	2.107120	1.592376
O	1.472886	0.345794	-2.267003
O	1.539915	1.018803	1.823864
N	2.650782	-0.077571	-0.370946
N	0.628055	1.096578	-0.299460
C	3.747244	-0.798283	-0.994431
C	5.065960	-0.047084	-0.799865
C	3.850237	-2.213810	-0.422336
C	5.518588	-0.042628	0.657608
C	4.296890	-2.216720	1.036953
C	5.610045	-1.460626	1.213917
C	-0.465166	1.745656	-1.021395
C	-1.632905	1.870886	-0.026215
C	1.624140	0.426499	-1.067782
C	-0.037244	3.097539	-1.570346
C	0.659013	1.314806	1.054598
C	-2.589603	0.712311	-0.024791
C	-2.161790	-0.599028	0.170661
C	-3.943419	0.938876	-0.235702
C	-3.058495	-1.650986	0.146613
C	-4.857216	-0.104354	-0.254137
C	-4.406176	-1.398274	-0.063914
H	3.521911	-0.857512	-2.058396
H	4.967481	0.971750	-1.180671
H	5.830465	-0.536543	-1.411734
H	4.577262	-2.771907	-1.020984
H	2.892682	-2.726304	-0.537440
H	4.825747	0.548678	1.266502
H	6.484883	0.459194	0.741632
H	4.402264	-3.245141	1.388870
H	3.524106	-1.766191	1.669590
H	6.407967	-2.000414	0.692316
H	5.893326	-1.435718	2.268325
H	-0.768093	1.098209	-1.842840
H	2.678531	0.099959	0.623570
H	-2.184525	2.784892	-0.251785
H	-0.849403	3.544898	-2.144069
H	0.232416	3.785091	-0.767639
H	0.815020	2.986484	-2.237425
H	-1.116688	-0.817468	0.345101
H	-4.303143	1.949691	-0.386934
H	-2.713197	-2.664453	0.295367
H	-5.908255	0.090871	-0.414794

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.726092
S2	C17	1.768243
S2	C14	1.823272
O3	C15	1.211413
O4	C17	1.206390
N5	C7	1.452718
N5	H36	1.010618
N5	C15	1.339276
N6	C17	1.371880
N6	C13	1.462062
N6	C15	1.425310
C7	C8	1.530087
C7	C9	1.530234
C7	H24	1.089176
C8	H25	1.092124
C8	H26	1.094724
C8	C10	1.526145
C9	C11	1.526117
C9	H27	1.094722
C9	H28	1.092159
C10	H30	1.092067
C10	H29	1.095638
C10	C12	1.525963
C11	C12	1.525572
C11	H32	1.095628
C11	H31	1.092062
C12	H34	1.092083
C12	H33	1.095499
C13	H35	1.088910
C13	C16	1.520543
C13	C14	1.539377
C14	H37	1.091134
C14	C18	1.502521
C16	H39	1.090772
C16	H40	1.087971
C16	H38	1.090363
C18	C19	1.393139
C18	C20	1.388752
C19	H41	1.081843
C19	C21	1.382488
C20	C22	1.386973
C20	H42	1.083522
C21	C23	1.387238
C21	H43	1.080960
C22	C23	1.383420
C22	H44	1.081021

Total SCF energy

	Value	Units
Total Energy	-1778.98683351	Eh
Nuclear Repulsion	2246.11421565	Eh
Electronic Energy	-4025.10104917	Eh
One Electron Energy	-6902.37426021	Eh
Two Electron Energy	2877.27321104	Eh
Potential Energy	-3552.59463568	Eh
Kinetic Energy	1773.60780217	Eh
Virial Ratio	2.00303282
Dispersion correction	-0.023253766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.39853	-44.34212	0.05642
y	3.03349	-2.53669	0.49680
z	-4.60379	4.41894	-0.18485
μ [Debye]			1.35495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1778.98683351	Eh
Final Single Point Energy	-1779.01008728
Nuclear Repulsion	2246.11421565	Eh
Dispersion correction	-0.023253766	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License