S_40_P_1_40_F_P_1_40_F_sp_orca

Title:	S_40_P_1_40_F_P_1_40_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487683
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16F2P2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

39
S_40_P_1_40_F_P_1_40_F_sp_orca
F	0.961627	2.102021	1.240560
S	0.242322	0.530321	1.764492
F	-0.288136	-1.052766	2.124230
P	-0.355144	0.512098	-0.369544
C	-0.920878	-1.196340	-0.635576
C	-0.240273	-1.888755	-1.634958
C	-0.591451	-3.192535	-1.958101
C	-1.626087	-3.813790	-1.279503
C	-2.314468	-3.130007	-0.283359
C	-1.965935	-1.831555	0.039189
C	-1.940538	1.411519	-0.135733
C	-2.013539	2.575477	0.632122
C	-3.193113	3.298847	0.696815
C	-4.309694	2.893939	-0.019478
C	-4.236696	1.757201	-0.808063
C	-3.062990	1.020557	-0.866476
P	2.354392	0.008245	1.912562
C	2.853775	-0.176635	0.173536
C	2.938286	-1.432464	-0.425086
C	3.419147	-1.560620	-1.719318
C	3.801724	-0.433657	-2.431193
C	3.713722	0.820989	-1.843506
C	3.252578	0.951274	-0.544632
H	0.568834	-1.403280	-2.167234
H	-0.057391	-3.717712	-2.738771
H	-1.902450	-4.830845	-1.525708
H	-3.122531	-3.616205	0.246893
H	-2.514885	-1.308074	0.809354
H	-1.151058	2.927904	1.179425
H	-3.235165	4.189720	1.309560
H	-5.227778	3.463880	0.033113
H	-5.096776	1.433323	-1.379224
H	-3.032152	0.134763	-1.487124
H	2.148496	-1.365933	2.161408
H	2.620108	-2.314488	0.115790
H	3.486531	-2.541130	-2.172299
H	4.173137	-0.532506	-3.442777
H	4.010686	1.701281	-2.397577
H	3.189718	1.930477	-0.090882

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	S2	1.806141
S2	P4	2.216170
S2	P17	2.180671
S2	F3	1.707911
P4	C5	1.819227
P4	C11	1.837689
C5	C10	1.396764
C5	C6	1.393351
C6	H24	1.083355
C6	C7	1.388377
C7	C8	1.384530
C7	H25	1.081886
C8	H26	1.082310
C8	C9	1.390586
C9	C10	1.382566
C9	H27	1.081906
C10	H28	1.080987
C11	C16	1.395254
C11	C12	1.396327
C12	H29	1.080564
C12	C13	1.385224
C13	H30	1.082072
C13	C14	1.387004
C14	H31	1.081886
C14	C15	1.385413
C15	C16	1.386954
C15	H32	1.082063
C16	H33	1.082029
P17	C18	1.818729
P17	H34	1.411624
C18	C23	1.395345
C18	C19	1.393771
C19	H35	1.082474
C19	C20	1.386610
C20	H36	1.082189
C20	C21	1.386786
C21	H37	1.082137
C21	C22	1.388257
C22	C23	1.384450
C22	H38	1.081710
C23	H39	1.081055

Total SCF energy

	Value	Units
Total Energy	-1972.87928117	Eh
Nuclear Repulsion	2442.93010834	Eh
Electronic Energy	-4415.80938951	Eh
One Electron Energy	-7575.95028976	Eh
Two Electron Energy	3160.14090025	Eh
Potential Energy	-3942.85378333	Eh
Kinetic Energy	1969.97450217	Eh
Virial Ratio	2.00147453
MP2 Energy	-1974.91542262	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.24198	7.02837	-0.21361
y	-6.93954	6.01542	-0.92412
z	-15.37914	14.20799	-1.17114
μ [Debye]			3.83061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1972.87928117	Eh
Dispersion correction	-0.04702432	Eh
Final Single Point Energy	-1974.96244693	Eh
Nuclear Repulsion	2442.93010834	Eh
MP2 Energy	-1974.91542262	Eh

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