OXFENDAZOLE_1

Title:	OXFENDAZOLE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285859
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C15H14N3O3S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
OXFENDAZOLE_1
C	5.259639	-2.123891	1.170472
C	5.285215	-1.960436	-0.205842
C	4.645960	-0.873512	-0.785146
C	3.970696	0.021659	0.028919
C	3.952063	-0.120676	1.407714
C	4.602423	-1.201993	1.976442
H	5.769717	-2.965025	1.621569
H	5.819157	-2.666322	-0.828139
H	4.692254	-0.715672	-1.856453
H	3.456171	0.624673	2.017053
H	4.605504	-1.323968	3.051694
S	3.155739	1.422456	-0.729048
C	1.488569	0.713706	-0.744629
C	0.552549	1.366891	0.029888
C	1.166469	-0.386011	-1.546411
C	-0.730513	0.855016	-0.019647
H	0.850014	2.222883	0.624167
C	-0.118996	-0.888209	-1.587536
H	1.937446	-0.859468	-2.140936
C	-1.061627	-0.240813	-0.803969
H	-0.373200	-1.740621	-2.201797
C	-2.899691	0.434935	0.239942
N	-1.912716	1.250065	0.620072
N	-2.426503	-0.467601	-0.611111
H	-2.005041	2.021997	1.257839
N	-4.180968	0.521906	0.662310
C	-5.182378	-0.360792	0.230587
O	-4.971391	-1.254255	-0.544797
O	-6.314524	-0.039609	0.801640
C	-7.456626	-0.856277	0.457121
H	-7.268315	-1.888252	0.742412
H	-8.281930	-0.441269	1.023927
H	-7.645455	-0.789163	-0.611386
O	3.084482	2.515785	0.258942
H	-4.444212	1.244747	1.312097
H	-3.030713	-1.174684	-1.011852

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.389754
C1	C2	1.386222
C1	H7	1.082208
C2	C3	1.387676
C2	H8	1.081953
C3	C4	1.385646
C3	H9	1.083861
C4	S12	1.789106
C4	C5	1.386247
C5	C6	1.384076
C5	H10	1.082935
C6	H11	1.082153
S12	C13	1.811636
S12	O34	1.475320
C13	C15	1.398564
C13	C14	1.379370
C14	C16	1.382287
C14	H17	1.083686
C15	C18	1.380693
C15	H19	1.082602
C16	N23	1.401038
C16	C20	1.387674
C18	C20	1.386237
C18	H21	1.080991
C20	N24	1.396966
C22	N26	1.351898
C22	N23	1.335311
C22	N24	1.327693
N23	H25	1.005559
N24	H36	1.012734
N26	C27	1.402983
N26	H35	1.006985
C27	O29	1.308058
C27	O28	1.201671
O29	C30	1.445696
C30	H33	1.087137
C30	H31	1.087117
C30	H32	1.083802

Total SCF energy

	Value	Units
Total Energy	-1368.03182002	Eh
Nuclear Repulsion	1805.92869482	Eh
Electronic Energy	-3173.96051485	Eh
One Electron Energy	-5436.41511045	Eh
Two Electron Energy	2262.45459560	Eh
Potential Energy	-2730.45619748	Eh
Kinetic Energy	1362.42437746	Eh
Virial Ratio	2.00411578
Dispersion correction	-0.015267377	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.08209	1.19826	-4.88383
y	-8.25161	7.51146	-0.74015
z	3.03532	-2.47658	0.55874
μ [Debye]			12.63552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1368.03182002	Eh
Final Single Point Energy	-1368.05215306
Nuclear Repulsion	1805.92869482	Eh
Zero point vibrational energy	0.2806629	Eh
Dispersion correction	-0.015267377	Eh


Total enthalpy	-1367.75144448	Eh
Final Gibbs free energy	-1367.8175855	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License