dithiopyr_CONF35_water

Title:	dithiopyr_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378502
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F5NO2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
dithiopyr_CONF35_water
S	2.916549	0.914117	-1.594101
S	-3.224507	1.290994	-1.240633
F	2.222964	-3.254087	0.969230
F	2.820360	-2.461611	-0.936928
F	3.377986	-1.449148	0.878147
F	-1.955054	-3.629736	-0.384815
F	-3.251636	-1.934776	-0.825201
O	2.871828	1.413454	0.986352
O	-3.365820	0.321936	1.189490
N	0.022889	-2.078258	0.191533
C	-0.761675	2.780904	1.505936
C	-0.246792	2.208113	0.172392
C	-0.158968	0.706798	0.141272
C	1.081111	0.052663	0.154000
C	-1.299497	-0.101821	0.122181
C	-0.849319	4.296444	1.389139
C	0.102404	2.374448	2.690979
C	1.109049	-1.332699	0.213587
C	-1.150659	-1.488006	0.122407
C	2.346308	0.858363	0.055841
C	-2.687616	0.470494	0.201189
C	2.394560	-2.129550	0.284838
C	-2.342806	-2.418660	0.065678
C	4.392275	1.935237	-1.425260
C	-4.873330	1.817997	-0.741212
H	0.726155	2.653165	-0.038211
H	-0.900893	2.547123	-0.631935
H	-1.772111	2.405121	1.684629
H	0.134243	4.733338	1.203089
H	-1.237463	4.734445	2.309641
H	-1.509095	4.598620	0.574232
H	0.179832	1.291179	2.797661
H	1.112217	2.778264	2.603725
H	-0.325486	2.759412	3.617613
H	-2.831390	-2.542490	1.033157
H	4.140790	2.923591	-1.048117
H	4.814343	2.036171	-2.423052
H	5.124764	1.458181	-0.778794
H	-4.828545	2.520174	0.088631
H	-5.311168	2.319700	-1.602686
H	-5.495666	0.964816	-0.479767

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	C20	1.746594
S1	C24	1.802487
S2	C25	1.801602
S2	C21	1.743652
F3	C22	1.327562
F4	C22	1.335770
F5	C22	1.334949
F6	C23	1.349074
F7	C23	1.361536
O8	C20	1.204221
O9	C21	1.207795
N10	C18	1.317607
N10	C19	1.315443
C11	C12	1.539978
C11	C16	1.522559
C11	H28	1.092760
C11	C17	1.521895
C12	H26	1.090436
C12	C13	1.504204
C12	H27	1.090742
C13	C14	1.402088
C13	C15	1.398226
C14	C20	1.503167
C14	C18	1.386924
C15	C21	1.503549
C15	C19	1.394153
C16	H30	1.090791
C16	H31	1.091187
C16	H29	1.092193
C17	H32	1.091260
C17	H33	1.091056
C17	H34	1.090843
C18	C22	1.514129
C19	C23	1.513456
C23	H35	1.090900
C24	H37	1.088080
C24	H36	1.087348
C24	H38	1.087217
C25	H39	1.087979
C25	H40	1.088828
C25	H41	1.087922

Solvation input


CPCM Dielectric	-0.03158386Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2082.25041953	Eh
Nuclear Repulsion	2830.72781661	Eh
Electronic Energy	-4912.97823614	Eh
One Electron Energy	-8502.09628595	Eh
Two Electron Energy	3589.11804981	Eh
Potential Energy	-4158.34267780	Eh
Kinetic Energy	2076.09225827	Eh
Virial Ratio	2.00296623
Dispersion correction	-0.023957350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.46804	9.77977	-0.68827
y	47.91360	-45.10183	2.81178
z	8.50953	-9.53667	-1.02714
μ [Debye]			7.80742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.25041953	Eh
Final Single Point Energy	-2082.27437688
CPCM Dielectric	-0.03158386	Eh
Nuclear Repulsion	2830.72781661	Eh
Dispersion correction	-0.023957350	Eh

Report data

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