OXFENDAZOLE_2

Title:	OXFENDAZOLE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285858
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_2
C	6.257747	-1.030295	0.685591
C	6.264663	-0.288851	-0.484747
C	5.132685	0.417593	-0.859840
C	4.003365	0.349674	-0.052637
C	3.983869	-0.395884	1.125339
C	5.123619	-1.082238	1.491527
H	7.144997	-1.576133	0.978720
H	7.150288	-0.253138	-1.104090
H	5.126550	1.012125	-1.764654
H	3.091382	-0.453299	1.736539
H	5.130790	-1.665368	2.402308
S	2.643870	1.325015	-0.565706
C	1.232671	0.288598	-0.390264
C	0.005430	0.936608	-0.233218
C	1.343016	-1.096001	-0.577416
C	-1.103257	0.121323	-0.216417
H	-0.068798	2.010761	-0.126430
C	0.213368	-1.889499	-0.572576
H	2.311017	-1.551542	-0.730299
C	-1.023191	-1.281553	-0.382932
H	0.283700	-2.959243	-0.710867
C	-3.070861	-0.822899	-0.144122
N	-2.444194	0.380861	-0.063127
N	-2.270815	-1.840154	-0.331153
H	-2.943938	1.247851	0.073876
N	-4.426511	-0.951149	-0.039444
C	-5.296998	0.101020	0.158075
O	-4.949984	1.253272	0.263297
O	-6.537107	-0.346070	0.211885
C	-7.554411	0.647543	0.413286
H	-7.543027	1.365255	-0.404012
H	-8.490396	0.100051	0.429795
H	-7.393024	1.161929	1.358080
O	2.442432	2.436347	0.566708
H	-4.795526	-1.884347	-0.119462
H	2.271308	2.049540	1.436377

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	1.392292
C1	C2	1.385452
C1	H7	1.082163
C2	C3	1.386049
C2	H8	1.081292
C3	C4	1.389803
C3	H9	1.082679
C4	S12	1.750073
C4	C5	1.394225
C5	C6	1.379930
C5	H10	1.083234
C6	H11	1.081487
S12	C13	1.759666
S12	O34	1.599374
C13	C15	1.401541
C13	C14	1.396675
C14	C16	1.376284
C14	H17	1.081997
C15	C18	1.380495
C15	H19	1.080702
C16	C20	1.414991
C16	N23	1.374398
C18	C20	1.390914
C18	H21	1.080936
C20	N24	1.367948
C22	N26	1.365720
C22	N23	1.359526
C22	N24	1.307617
N23	H25	1.010042
N26	C27	1.379790
N26	H35	1.006694
C27	O29	1.319339
C27	O28	1.207963
O29	C30	1.436223
C30	H33	1.087784
C30	H31	1.087757
C30	H32	1.084476
O34	H36	0.967071

Total SCF energy

	Value	Units
Total Energy	-1368.02296622	Eh
Nuclear Repulsion	1799.45286677	Eh
Electronic Energy	-3167.47583299	Eh
One Electron Energy	-5423.26972823	Eh
Two Electron Energy	2255.79389524	Eh
Potential Energy	-2730.46353127	Eh
Kinetic Energy	1362.44056505	Eh
Virial Ratio	2.00409735
Dispersion correction	-0.015183062	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.95213	1.27061	2.22275
y	-1.33019	1.67940	0.34920
z	3.46073	-2.89779	0.56294
μ [Debye]			5.89535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1368.02296622	Eh
Final Single Point Energy	-1368.04317152
Nuclear Repulsion	1799.45286677	Eh
Zero point vibrational energy	0.27969655	Eh
Dispersion correction	-0.015183062	Eh


Total enthalpy	-1367.74332384	Eh
Final Gibbs free energy	-1367.80962105	Eh

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