/low-field_CCS Diazoxide_C1

Title:	/low-field_CCS Diazoxide_C1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495153
Program:	Orca 6.0.1 - RELEASE
Author:	Haack, Alexander: Ieritano, Christian
Formula:	C8H8ClN2O2S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

22
/low-field_CCS Diazoxide_C1
Cl	4.031331	-0.366295	0.005963
S	-1.286155	-1.180916	-0.034570
O	-1.265959	-1.776700	-1.476171
O	-1.232527	-2.224318	0.917515
N	-1.465707	1.756410	0.025120
N	-2.564237	-0.294160	0.026451
C	0.070930	-0.120826	-0.031736
C	-0.166138	1.250331	0.003891
C	-2.574019	1.014985	0.047841
C	1.364515	-0.640004	-0.024642
C	0.923502	2.117358	0.031004
C	2.428340	0.233419	0.001360
C	2.203283	1.613042	0.026929
C	-3.891483	1.704177	0.108514
H	-1.572222	2.757829	0.051563
H	1.528018	-1.709318	-0.033957
H	0.765087	3.188096	0.059356
H	3.049133	2.286721	0.048612
H	-4.406425	1.395475	1.018158
H	-4.499293	1.380480	-0.735538
H	-3.796429	2.787458	0.095391
H	-1.518296	-2.711887	-1.472527

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.711508
S2	O4	1.413517
S2	N6	1.556777
S2	O3	1.559994
S2	C7	1.722056
O3	H22	0.968639
N5	H15	1.007415
N5	C9	1.333635
N5	C8	1.394793
N6	C9	1.309356
C7	C8	1.391956
C7	C10	1.393900
C8	C11	1.392762
C9	C14	1.488079
C10	C12	1.376687
C10	H16	1.081782
C11	C13	1.375569
C11	H17	1.082765
C12	C13	1.398093
C13	H18	1.081562
C14	H20	1.089328
C14	H21	1.087523
C14	H19	1.089915

Total SCF energy

	Value	Units
Total Energy	-1427.82022431693781	Eh
Nuclear Repulsion	1147.71120632348175	Eh
Electronic Energy	-2575.53143092934306	Eh
One Electron Energy	-4220.91239055028200	Eh
Two Electron Energy	1645.38095962093894	Eh
Potential Energy	-2851.79185716074517	Eh
Kinetic Energy	1423.97163284380736	Eh
Virial Ratio	2.00270271639151

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-15.211682565	13.447422087	-1.764260478
y	9.237419475	-7.339377616	1.898041858
z	-0.707346641	0.121816489	-0.585530152
μ [Debye]			6.752779725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1427.82022432	Eh
Dispersion correction	-0.00939122	Eh
Final Single Point Energy	-1427.83348642	Eh
Nuclear Repulsion	1147.71120632	Eh
Zero point vibrational energy	0.16081397	Eh


Total enthalpy	-1427.65909181	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01685718	Eh
Rotational entropy	0.01534223	Eh
Translational entropy	0.02006116	Eh
Final entropy	0.05226057	Eh
Final Gibbs free energy	-1427.71135237	Eh

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