OXFENDAZOLE_3

Title:	OXFENDAZOLE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285857
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_3
C	5.867854	-1.641613	-0.921172
C	4.556819	-1.904478	-1.291877
C	3.561832	-0.977853	-1.034085
C	3.906135	0.209162	-0.399179
C	5.214238	0.497095	-0.036990
C	6.193799	-0.448116	-0.295296
H	6.640119	-2.372404	-1.121269
H	4.303461	-2.836236	-1.778908
H	2.537473	-1.185764	-1.313578
H	5.466691	1.426446	0.452179
H	7.215936	-0.246058	-0.005305
S	2.647010	1.438049	-0.199574
C	1.251221	0.581829	0.331740
C	0.051815	0.952607	-0.287335
C	1.320633	-0.388673	1.349852
C	-1.074106	0.295674	0.148331
H	0.025218	1.705035	-1.065229
C	0.180485	-1.022435	1.777062
H	2.276794	-0.628907	1.796108
C	-1.033405	-0.683499	1.169666
H	0.208948	-1.767162	2.560016
C	-3.052757	-0.521672	0.572594
N	-2.400889	0.370681	-0.212470
N	-2.281433	-1.173357	1.410368
H	-2.874029	0.939470	-0.900299
N	-4.399528	-0.723494	0.496726
C	-5.239576	-0.056361	-0.373052
O	-4.865766	0.777956	-1.162143
O	-6.480032	-0.470098	-0.204611
C	-7.467892	0.143545	-1.048270
H	-7.238974	-0.050510	-2.093778
H	-8.408819	-0.317873	-0.769477
H	-7.497359	1.216102	-0.869615
O	3.238269	2.195490	1.094757
H	-4.787101	-1.406730	1.126566
H	3.045394	3.137890	1.029495

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	C2	1.387564
C1	C6	1.386505
C1	H7	1.081891
C2	C3	1.383868
C2	H8	1.081463
C3	C4	1.389480
C3	H9	1.081968
C4	S12	1.770706
C4	C5	1.387523
C5	C6	1.385527
C5	H10	1.080144
C6	H11	1.081520
S12	C13	1.721521
S12	O34	1.612016
C13	C15	1.408277
C13	C14	1.399752
C14	C16	1.374432
C14	H17	1.082578
C15	C18	1.372625
C15	H19	1.082174
C16	C20	1.415472
C16	N23	1.377010
C18	C20	1.399048
C18	H21	1.080947
C20	N24	1.362157
C22	N26	1.363921
C22	N23	1.355563
C22	N24	1.312059
N23	H25	1.010194
N26	C27	1.381036
N26	H35	1.006838
C27	O29	1.318439
C27	O28	1.207677
O29	C30	1.436727
C30	H33	1.087734
C30	H31	1.087726
C30	H32	1.084424
O34	H36	0.964146

Total SCF energy

	Value	Units
Total Energy	-1368.02660076	Eh
Nuclear Repulsion	1800.88134377	Eh
Electronic Energy	-3168.90794453	Eh
One Electron Energy	-5426.45580461	Eh
Two Electron Energy	2257.54786008	Eh
Potential Energy	-2730.47219891	Eh
Kinetic Energy	1362.44559814	Eh
Virial Ratio	2.00409631
Dispersion correction	-0.015032430	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.61637	0.91919	1.53556
y	-2.36619	3.32516	0.95897
z	-3.00707	2.51253	-0.49454
μ [Debye]			4.77028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1368.02660076	Eh
Final Single Point Energy	-1368.04694066
Nuclear Repulsion	1800.88134377	Eh
Zero point vibrational energy	0.27966164	Eh
Dispersion correction	-0.015032430	Eh


Total enthalpy	-1367.74703342	Eh
Final Gibbs free energy	-1367.81362445	Eh

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