thiophanate_CONF99_octanol

Title:	thiophanate_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396487
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_CONF99_octanol
S	0.572276	-0.518667	2.362408
S	-3.375427	-1.994694	1.123781
O	2.874185	2.708960	-0.280546
O	-2.582907	2.480395	-0.211902
O	2.712359	0.797063	-1.444812
O	-0.908212	1.206651	-0.998920
N	1.471500	-1.153321	-0.054811
N	-1.244236	-1.390029	-0.390198
N	1.939787	0.977551	0.707153
N	-2.720591	0.305604	0.082948
C	0.873394	-2.435251	-0.024941
C	-0.508894	-2.567396	-0.203907
C	1.672008	-3.559809	0.103729
C	-1.070650	-3.836708	-0.245580
C	1.103821	-4.824417	0.075130
C	-0.265400	-4.956662	-0.097940
C	1.358960	-0.252741	0.926105
C	-2.373326	-1.025286	0.225931
C	2.529133	1.448760	-0.440460
C	-1.970228	1.336524	-0.426643
C	3.552002	3.361310	-1.373189
C	-1.940100	3.694964	-0.645929
C	3.913841	4.750258	-0.917952
C	-0.864685	4.146704	0.312973
H	2.739263	-3.437135	0.237076
H	-2.131440	-3.951285	-0.407727
H	2.021113	-0.903283	-0.872410
H	-0.743396	-0.636518	-0.857224
H	1.729621	-5.700026	0.184069
H	-0.715898	-5.939833	-0.133517
H	1.844036	1.625616	1.478038
H	-3.593567	0.553326	0.530680
H	2.891519	3.391685	-2.241584
H	4.444492	2.792460	-1.639867
H	-2.750307	4.420711	-0.683562
H	-1.553814	3.571672	-1.658490
H	4.433755	5.261553	-1.728225
H	3.030245	5.337405	-0.666691
H	4.580421	4.731958	-0.055402
H	-0.504502	5.126711	-0.002914
H	-1.252215	4.247757	1.326987
H	-0.008977	3.472394	0.330558

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	1.659082
S2	C18	1.658340
O3	C19	1.316335
O3	C21	1.441827
O4	C22	1.441096
O4	C20	1.315268
O5	C19	1.211199
O6	C20	1.213361
N7	H27	1.016396
N7	C11	1.414909
N7	C17	1.336378
N8	H28	1.018201
N8	C12	1.400580
N8	C18	1.336973
N9	C19	1.373456
N9	C17	1.378012
N9	H31	1.011642
N10	H32	1.011888
N10	C18	1.382861
N10	C20	1.373144
C11	C13	1.385269
C11	C12	1.400075
C12	C14	1.388690
C13	H25	1.082526
C13	C15	1.386682
C14	H26	1.079210
C14	C16	1.387271
C15	H29	1.081751
C15	C16	1.386437
C16	H30	1.082053
C21	C23	1.505770
C21	H33	1.091453
C21	H34	1.091442
C22	H36	1.090733
C22	H35	1.088375
C22	C24	1.509993
C23	H38	1.090236
C23	H39	1.090255
C23	H37	1.090080
C24	H40	1.090839
C24	H41	1.090236
C24	H42	1.089605

Solvation input


CPCM Dielectric	-0.03893321Eh
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	-1860.86510547	Eh
Nuclear Repulsion	2502.93953864	Eh
Electronic Energy	-4363.80464411	Eh
One Electron Energy	-7531.03044590	Eh
Two Electron Energy	3167.22580179	Eh
Potential Energy	-3715.96273684	Eh
Kinetic Energy	1855.09763137	Eh
Virial Ratio	2.00310899
Dispersion correction	-0.023564967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.64090	-10.71135	1.92955
y	23.37154	-20.21078	3.16076
z	-7.94289	5.79952	-2.14337
μ [Debye]			10.87567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.86510547	Eh
Final Single Point Energy	-1860.88867043
CPCM Dielectric	-0.03893321	Eh
Nuclear Repulsion	2502.93953864	Eh
Dispersion correction	-0.023564967	Eh

Report data

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