SUPROFEN_R_1

Title:	SUPROFEN_R_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285778
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H13O3S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

31
SUPROFEN_R_1
C	5.102554	1.295062	-0.017820
C	4.070415	2.130959	-0.160505
C	2.769128	1.472722	-0.175557
C	2.827970	0.146340	-0.009961
S	4.515341	-0.341858	0.240914
H	6.157632	1.508526	0.053130
H	4.187012	3.201132	-0.263399
H	1.842697	2.005969	-0.339249
C	1.904500	-1.028544	-0.119275
O	2.463785	-2.086135	-0.328526
C	0.455817	-0.840915	-0.029284
C	-0.115579	0.208085	0.694628
C	-0.368884	-1.764747	-0.669187
C	-1.486790	0.338918	0.761849
H	0.504862	0.901647	1.247805
C	-1.740112	-1.611933	-0.614292
H	0.075416	-2.585536	-1.216340
C	-2.317142	-0.560206	0.093153
H	-1.917638	1.154633	1.324209
H	-2.375508	-2.320286	-1.131042
C	-3.817955	-0.423428	0.143312
H	-4.264077	-1.212366	-0.462723
C	-4.283696	0.901322	-0.440775
O	-3.650541	1.920482	-0.465686
O	-5.535789	0.804898	-0.900267
H	-5.805988	1.676733	-1.211157
H	4.767435	-0.901492	-0.958697
C	-4.367842	-0.552042	1.574195
H	-3.991309	0.245852	2.214133
H	-4.068467	-1.506959	2.003699
H	-5.455334	-0.502544	1.567542

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	S5	1.758201
C1	C2	1.335812
C1	H6	1.078791
C2	C3	1.458373
C2	H7	1.081412
C3	C4	1.337974
C3	H8	1.081398
C4	S5	1.774400
C4	C9	1.498365
S5	H27	1.347519
C9	C11	1.463552
C9	O10	1.214531
C11	C12	1.396762
C11	C13	1.393942
C12	C14	1.379078
C12	H15	1.082580
C13	C16	1.380808
C13	H17	1.081884
C14	C18	1.394655
C14	H19	1.080403
C16	C18	1.392685
C16	H20	1.082831
C18	C21	1.507867
C21	C28	1.538292
C21	C23	1.520866
C21	H22	1.090287
C23	O25	1.337224
C23	O24	1.200080
O25	H26	0.964239
C28	H29	1.089923
C28	H30	1.089020
C28	H31	1.088638

Total SCF energy

	Value	Units
Total Energy	-1164.97101915	Eh
Nuclear Repulsion	1323.17099648	Eh
Electronic Energy	-2488.14201562	Eh
One Electron Energy	-4202.07616572	Eh
Two Electron Energy	1713.93415010	Eh
Potential Energy	-2325.41112777	Eh
Kinetic Energy	1160.44010863	Eh
Virial Ratio	2.00390448
Dispersion correction	-0.013094725	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-10.41787	14.98006	4.56219
y	1.69938	-0.55710	1.14228
z	2.81539	-2.90046	-0.08508
μ [Debye]			11.95607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.97101915	Eh
Final Single Point Energy	-1164.98769568
Nuclear Repulsion	1323.17099648	Eh
Zero point vibrational energy	0.24116275	Eh
Dispersion correction	-0.013094725	Eh


Total enthalpy	-1164.72903646	Eh
Final Gibbs free energy	-1164.78974734	Eh

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