thiophanate_CONF172_octanol

Title:	thiophanate_CONF172_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396530
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_CONF172_octanol
S	2.908818	-1.582022	1.999717
S	-2.785636	-1.474769	-2.204182
O	2.713608	2.656753	-0.154915
O	-2.579921	2.794563	-0.123724
O	1.173996	1.305219	-1.068131
O	-1.288945	1.365829	1.035325
N	1.310263	-1.198286	-0.104725
N	-1.390679	-1.134611	0.043888
N	2.645885	0.564653	0.529521
N	-2.563018	0.684747	-0.746568
C	0.632485	-2.427907	-0.014314
C	-0.763013	-2.396203	0.003237
C	1.297626	-3.647191	-0.004001
C	-1.484990	-3.581177	0.031576
C	0.571643	-4.825451	0.025924
C	-0.816969	-4.793650	0.042614
C	2.235575	-0.737478	0.740717
C	-2.202845	-0.639627	-0.894078
C	2.095110	1.506482	-0.305385
C	-2.071741	1.610101	0.142744
C	2.245278	3.774992	-0.935109
C	-2.205947	3.905194	0.714300
C	3.111062	4.960188	-0.598670
C	-2.966711	3.922928	2.017835
H	2.377132	-3.670281	-0.033391
H	-2.564723	-3.548821	0.056420
H	0.946603	-0.528944	-0.780028
H	-1.074149	-0.486198	0.761844
H	1.093749	-5.772987	0.029354
H	-1.381729	-5.715868	0.068235
H	3.382681	0.872670	1.150719
H	-3.201821	1.020405	-1.455629
H	1.199571	3.971134	-0.690767
H	2.310303	3.530784	-1.996611
H	-2.451150	4.779518	0.114231
H	-1.126979	3.901616	0.875507
H	3.059433	5.211527	0.460760
H	4.153191	4.789875	-0.868586
H	2.758125	5.823639	-1.162661
H	-2.714210	3.081461	2.661446
H	-2.714960	4.837344	2.556194
H	-4.043968	3.924506	1.850103

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	1.658792
S2	C18	1.659361
O3	C19	1.314650
O3	C21	1.441698
O4	C22	1.440709
O4	C20	1.316132
O5	C19	1.212740
O6	C20	1.212081
N7	H27	1.017989
N7	C11	1.406956
N7	C17	1.335409
N8	H28	1.017886
N8	C18	1.335815
N8	C12	1.409692
N9	C17	1.381486
N9	H31	1.011746
N9	C19	1.373850
N10	H32	1.011683
N10	C18	1.380380
N10	C20	1.374230
C11	C13	1.388947
C11	C12	1.395968
C12	C14	1.387882
C13	C15	1.384284
C13	H25	1.080153
C14	C16	1.384364
C14	H26	1.080503
C15	H29	1.081865
C15	C16	1.389076
C16	H30	1.081710
C21	H33	1.091640
C21	H34	1.091170
C21	C23	1.505810
C22	H36	1.090950
C22	H35	1.088416
C22	C24	1.509397
C23	H37	1.090059
C23	H39	1.090045
C23	H38	1.089906
C24	H41	1.090580
C24	H42	1.090238
C24	H40	1.089063

Solvation input


CPCM Dielectric	-0.03750097Eh
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	-1860.86544978	Eh
Nuclear Repulsion	2458.69533911	Eh
Electronic Energy	-4319.56078889	Eh
One Electron Energy	-7441.85138384	Eh
Two Electron Energy	3122.29059496	Eh
Potential Energy	-3715.97581830	Eh
Kinetic Energy	1855.11036852	Eh
Virial Ratio	2.00310229
Dispersion correction	-0.021877344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01513	0.00798	-0.00716
y	24.49937	-20.87396	3.62541
z	3.38298	-3.30395	0.07904
μ [Debye]			9.21727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86544978	Eh
Final Single Point Energy	-1860.88732712
CPCM Dielectric	-0.03750097	Eh
Nuclear Repulsion	2458.69533911	Eh
Dispersion correction	-0.021877344	Eh

Report data

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