thiophanate_CONF22_octanol

Title:	thiophanate_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396512
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_CONF22_octanol
S	-0.232216	-0.759420	-2.356940
S	-3.474361	-2.073981	0.125105
O	2.799837	2.692686	-1.107495
O	-2.437713	2.525594	0.619349
O	3.108960	0.926301	0.248228
O	-0.576422	1.333672	1.016764
N	1.456570	-1.124206	-0.339223
N	-1.012676	-1.306796	0.863286
N	1.592463	0.889347	-1.468852
N	-2.608027	0.331647	0.647723
C	0.922683	-2.395614	-0.022251
C	-0.330456	-2.499867	0.593300
C	1.681113	-3.530814	-0.258073
C	-0.808519	-3.752121	0.955715
C	1.194643	-4.779617	0.097129
C	-0.049693	-4.884842	0.699661
C	0.997019	-0.344628	-1.322536
C	-2.281869	-1.009680	0.566046
C	2.556464	1.470004	-0.682234
C	-1.764305	1.406975	0.779109
C	3.787633	3.475279	-0.408989
C	-1.717301	3.772062	0.688645
C	3.223983	4.118535	0.834310
C	-0.975751	4.077301	-0.590827
H	2.649770	-3.430377	-0.730802
H	-1.763431	-3.840474	1.451078
H	2.259032	-0.798234	0.192546
H	-0.417726	-0.506505	1.069521
H	1.786966	-5.664049	-0.095895
H	-0.432868	-5.854650	0.988618
H	1.214874	1.443926	-2.226013
H	-3.580587	0.531493	0.453162
H	4.087418	4.230797	-1.132836
H	4.661196	2.861682	-0.185802
H	-1.050517	3.769755	1.551795
H	-2.494036	4.512927	0.867933
H	3.986649	4.763673	1.272364
H	2.357470	4.739185	0.604015
H	2.938238	3.385913	1.588504
H	-1.644290	4.055976	-1.451899
H	-0.559174	5.082936	-0.521139
H	-0.150877	3.389541	-0.772384

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	1.659236
S2	C18	1.658072
O3	C21	1.440869
O3	C19	1.317205
O4	C22	1.441346
O4	C20	1.315413
O5	C19	1.211043
O6	C20	1.213639
N7	C17	1.336351
N7	H27	1.016357
N7	C11	1.414915
N8	H28	1.018314
N8	C18	1.336967
N8	C12	1.400619
N9	H31	1.011644
N9	C17	1.377917
N9	C19	1.373036
N10	H32	1.011763
N10	C18	1.382826
N10	C20	1.373120
C11	C13	1.385463
C11	C12	1.400046
C12	C14	1.388535
C13	H25	1.082523
C13	C15	1.386481
C14	C16	1.387241
C14	H26	1.079374
C15	C16	1.386539
C15	H29	1.081815
C16	H30	1.082057
C21	H34	1.090608
C21	H33	1.088408
C21	C23	1.509063
C22	H35	1.090704
C22	H36	1.088275
C22	C24	1.510005
C23	H37	1.090758
C23	H38	1.090453
C23	H39	1.089584
C24	H41	1.090731
C24	H42	1.089217
C24	H40	1.090341

Solvation input


CPCM Dielectric	-0.03854104Eh
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	-1860.86418880	Eh
Nuclear Repulsion	2520.95094074	Eh
Electronic Energy	-4381.81512955	Eh
One Electron Energy	-7567.09827182	Eh
Two Electron Energy	3185.28314227	Eh
Potential Energy	-3715.96833839	Eh
Kinetic Energy	1855.10414959	Eh
Virial Ratio	2.00310497
Dispersion correction	-0.024353565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.64916	-10.23745	2.41172
y	22.54718	-19.19726	3.34992
z	4.51330	-3.42090	1.09240
μ [Debye]			10.85311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.8641888	Eh
Final Single Point Energy	-1860.88854237
CPCM Dielectric	-0.03854104	Eh
Nuclear Repulsion	2520.95094074	Eh
Dispersion correction	-0.024353565	Eh

Report data

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