thiophanate_CONF178_octanol

Title:	thiophanate_CONF178_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396528
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
thiophanate_CONF178_octanol
S	2.132979	-1.512617	-2.898613
S	-1.863587	-1.558283	2.978023
O	2.688176	2.650832	-0.677331
O	-2.488759	2.749006	1.070846
O	1.456278	1.302043	0.627643
O	-1.614772	1.392348	-0.494595
N	1.265765	-1.191637	-0.388864
N	-1.326312	-1.135994	0.399531
N	2.360779	0.585105	-1.357771
N	-2.196713	0.633477	1.591859
C	0.587907	-2.420367	-0.284921
C	-0.727694	-2.394169	0.183329
C	1.196281	-3.637478	-0.567532
C	-1.425200	-3.579664	0.369380
C	0.492962	-4.815721	-0.384668
C	-0.814092	-4.788871	0.085913
C	1.887621	-0.707696	-1.468124
C	-1.776985	-0.680759	1.571965
C	2.109612	1.509484	-0.372308
C	-2.061993	1.590189	0.614379
C	2.503795	3.765651	0.217017
C	-2.414207	3.897862	0.205513
C	3.375889	4.890254	-0.277219
C	-3.564806	3.959645	-0.769556
H	2.219045	-3.660446	-0.914439
H	-2.446359	-3.549101	0.722461
H	1.134858	-0.541576	0.383431
H	-1.280836	-0.468119	-0.366905
H	0.971524	-5.761217	-0.603584
H	-1.360495	-5.711923	0.227357
H	2.878355	0.905579	-2.165886
H	-2.556746	0.938940	2.486854
H	2.779061	3.474707	1.232026
H	1.450368	4.053354	0.215750
H	-1.450669	3.916454	-0.305902
H	-2.444415	4.744023	0.889502
H	3.232871	5.757575	0.367117
H	4.432558	4.623258	-0.246380
H	3.119154	5.186213	-1.294692
H	-3.500146	4.896048	-1.325254
H	-3.543567	3.145040	-1.492564
H	-4.525550	3.945898	-0.254378

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.659638
S2	C18	1.659683
O3	C19	1.315466
O3	C21	1.441068
O4	C22	1.440218
O4	C20	1.316567
O5	C19	1.212344
O6	C20	1.212011
N7	H27	1.017917
N7	C11	1.407151
N7	C17	1.336303
N8	C18	1.336019
N8	H28	1.017619
N8	C12	1.409997
N9	H31	1.011750
N9	C17	1.381083
N9	C19	1.374299
N10	H32	1.011903
N10	C18	1.379777
N10	C20	1.374378
C11	C13	1.389729
C11	C12	1.396693
C12	C14	1.387994
C13	C15	1.384324
C13	H25	1.080240
C14	C16	1.384192
C14	H26	1.080910
C15	H29	1.082085
C15	C16	1.389445
C16	H30	1.081937
C21	H33	1.091175
C21	H34	1.092009
C21	C23	1.506502
C22	H36	1.088459
C22	H35	1.091007
C22	C24	1.509455
C23	H38	1.090315
C23	H39	1.090301
C23	H37	1.089894
C24	H42	1.090241
C24	H40	1.090794
C24	H41	1.089391

Solvation input


CPCM Dielectric	-0.03730774Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.86538981	Eh
Nuclear Repulsion	2449.17813752	Eh
Electronic Energy	-4310.04352733	Eh
One Electron Energy	-7422.83753679	Eh
Two Electron Energy	3112.79400946	Eh
Potential Energy	-3715.95302046	Eh
Kinetic Energy	1855.08763065	Eh
Virial Ratio	2.00311455
Dispersion correction	-0.021494512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94594	0.88239	-0.06356
y	24.46724	-20.86793	3.59931
z	-2.35146	2.38546	0.03399
μ [Debye]			9.15055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86538981	Eh
Final Single Point Energy	-1860.88688432
CPCM Dielectric	-0.03730774	Eh
Nuclear Repulsion	2449.17813752	Eh
Dispersion correction	-0.021494512	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License