S_24_P_1_24_F_1_P_1_24_F_1_sp_orca

Title:	S_24_P_1_24_F_1_P_1_24_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487464
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H12FN2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

28
S_24_P_1_24_F_1_P_1_24_F_1_sp_orca
N	-0.575707	0.148267	0.184636
C	-1.980961	0.449204	0.055863
C	-2.658118	0.149211	-1.117502
C	-4.007131	0.454216	-1.208092
C	-4.658612	1.054037	-0.140008
C	-3.967365	1.352909	1.025751
C	-2.620070	1.047824	1.130916
S	-0.175951	-1.372811	0.448446
F	-0.043836	-1.998654	-1.039449
N	1.347105	-1.284328	0.943546
C	2.312783	-0.372112	0.396695
C	2.575682	0.799819	1.094155
C	3.517013	1.685031	0.591807
C	4.181380	1.393881	-0.591022
C	3.911062	0.218257	-1.278043
C	2.970312	-0.674169	-0.789348
H	0.120455	0.778921	-0.210076
H	-2.144266	-0.305610	-1.954476
H	-4.547841	0.224107	-2.115429
H	-5.710790	1.291208	-0.216914
H	-4.477233	1.822124	1.855558
H	-2.070266	1.275322	2.034610
H	1.662210	-2.096540	1.462764
H	2.063954	1.005949	2.025357
H	3.736639	2.596992	1.129241
H	4.919360	2.083497	-0.977118
H	4.437322	-0.009079	-2.194641
H	2.767252	-1.598311	-1.313956

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	H17	1.018903
N1	S8	1.594703
N1	C2	1.442874
C2	C3	1.387560
C2	C7	1.386559
C3	C4	1.386027
C3	H18	1.082327
C4	C5	1.387450
C4	H19	1.081008
C5	C6	1.387855
C5	H20	1.081315
C6	C7	1.385403
C6	H21	1.081068
C7	H22	1.081990
S8	F9	1.619557
S8	N10	1.603949
N10	C11	1.436565
N10	H23	1.014183
C11	C16	1.389345
C11	C12	1.388880
C12	H24	1.082355
C12	C13	1.386383
C13	C14	1.387529
C13	H25	1.081085
C14	C15	1.388222
C14	H26	1.081321
C15	C16	1.385734
C15	H27	1.081103
C16	H28	1.081890

Total SCF energy

	Value	Units
Total Energy	-1069.66427824	Eh
Nuclear Repulsion	1174.46391796	Eh
Electronic Energy	-2244.12819620	Eh
One Electron Energy	-3777.97335587	Eh
Two Electron Energy	1533.84515967	Eh
Potential Energy	-2137.20244327	Eh
Kinetic Energy	1067.53816503	Eh
Virial Ratio	2.00199160
MP2 Energy	-1071.0932168	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.75992	-0.28683	0.47309
y	8.51644	-8.70950	-0.19306
z	0.51068	0.07105	0.58174
μ [Debye]			1.96806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1069.66427824	Eh
Dispersion correction	-0.02397932	Eh
Final Single Point Energy	-1071.11719612	Eh
Nuclear Repulsion	1174.46391796	Eh
MP2 Energy	-1071.0932168	Eh

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