ethaboxam_CONF185_gas

Title:	ethaboxam_CONF185_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397098
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16N4OS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ethaboxam_CONF185_gas
S	-2.537148	0.239622	-1.380813
S	4.093971	-0.041899	1.444158
O	0.236412	-0.048823	-2.276810
N	1.256905	0.461150	-0.325536
N	-2.830647	-0.079663	1.158422
N	-4.838216	0.114286	-0.003587
N	3.556261	2.873700	-0.994335
C	-1.494680	-0.076658	0.928420
C	-1.120259	0.107346	-0.378150
C	-0.606897	-0.277400	2.118303
C	2.585676	0.442818	-0.877913
C	-3.498684	0.081744	0.048562
C	0.160087	0.154997	-1.080653
C	3.505644	-0.465073	-0.115851
C	-0.398330	1.016556	2.904413
C	-5.595299	0.352325	-1.207814
C	3.915399	-1.710752	-0.478096
C	-7.083330	0.286705	-0.924654
C	4.709585	-2.336205	0.518070
C	3.132702	1.806326	-0.955589
C	4.881546	-1.550873	1.614384
H	-1.092275	-1.010085	2.764604
H	0.348884	-0.716003	1.828140
H	2.495654	0.067531	-1.900770
H	1.146570	0.774140	0.623293
H	-1.353422	1.418358	3.239401
H	0.083030	1.791895	2.304614
H	0.223401	0.842415	3.782110
H	-5.310379	0.073000	0.884188
H	-5.340263	1.329978	-1.632645
H	-5.330566	-0.397863	-1.960620
H	3.651879	-2.167821	-1.421438
H	-7.647562	0.457754	-1.839403
H	-7.369439	-0.690227	-0.534467
H	-7.385469	1.048018	-0.204510
H	5.138046	-3.322257	0.418999
H	5.446287	-1.772346	2.505786

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	1.729910
S1	C9	1.740806
S2	C21	1.710630
S2	C14	1.720126
O3	C13	1.215796
N4	C11	1.439128
N4	H25	1.005193
N4	C13	1.366361
N5	C8	1.355624
N5	C12	1.305418
N6	C16	1.442220
N6	H29	1.006373
N6	C12	1.340942
N7	C20	1.148996
C8	C10	1.498091
C8	C9	1.371559
C9	C13	1.461187
C10	H22	1.090928
C10	C15	1.528330
C10	H23	1.090910
C11	C20	1.471199
C11	H24	1.093243
C11	C14	1.500448
C14	C17	1.360455
C15	H27	1.092070
C15	H26	1.088973
C15	H28	1.089599
C16	C18	1.516154
C16	H30	1.096052
C16	H31	1.095255
C17	H32	1.080856
C17	C19	1.419250
C18	H35	1.090639
C18	H33	1.088293
C18	H34	1.090184
C19	H36	1.079672
C19	C21	1.359493
C21	H37	1.078230

Total SCF energy

	Value	Units
Total Energy	-1633.82729538	Eh
Nuclear Repulsion	1872.92352742	Eh
Electronic Energy	-3506.75082279	Eh
One Electron Energy	-5959.41256544	Eh
Two Electron Energy	2452.66174264	Eh
Potential Energy	-3262.76400774	Eh
Kinetic Energy	1628.93671236	Eh
Virial Ratio	2.00300232
Dispersion correction	-0.016512959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.30179	20.71546	-1.58633
y	-3.26326	1.97086	-1.29240
z	8.38531	-7.22364	1.16167
μ [Debye]			5.98064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82729538	Eh
Final Single Point Energy	-1633.84380834
Nuclear Repulsion	1872.92352742	Eh
Dispersion correction	-0.016512959	Eh

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