S_39_P_1_39_F_1_P_1_39_F_1_sp_orca

Title:	S_39_P_1_39_F_1_P_1_39_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487656
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20FP2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

32
S_39_P_1_39_F_1_P_1_39_F_1_sp_orca
C	2.756500	0.498404	-2.462453
C	2.980090	0.158377	-0.994415
P	1.587853	0.698061	0.088579
C	1.970598	-0.045143	1.735480
C	3.089223	0.757857	2.400864
S	0.054008	-0.611191	-0.635513
F	0.320116	-2.095606	-0.051303
P	-1.578474	-0.043636	0.749837
C	-2.831042	-1.217510	0.072947
C	-3.218346	-1.121392	-1.394074
C	-1.981143	1.555353	-0.089516
C	-3.298868	2.076411	0.489932
H	2.545792	1.557591	-2.605059
H	3.651102	0.261719	-3.035693
H	1.937754	-0.072715	-2.899720
H	3.844410	0.711505	-0.614757
H	3.202046	-0.899891	-0.845970
H	1.064985	-0.006160	2.343042
H	2.259002	-1.090841	1.625131
H	2.824893	1.807360	2.525800
H	4.026192	0.703626	1.847902
H	3.281404	0.349115	3.391491
H	-2.486838	-2.221389	0.332892
H	-3.705071	-1.054842	0.713769
H	-3.967350	-1.877507	-1.624964
H	-2.375445	-1.296719	-2.062784
H	-3.652623	-0.154781	-1.644807
H	-2.052915	1.457780	-1.173833
H	-1.175391	2.257957	0.128904
H	-3.508486	3.062926	0.080350
H	-3.259188	2.177383	1.574653
H	-4.143282	1.435658	0.238104

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H13	1.089317
C1	C2	1.523400
C1	H15	1.089828
C1	H14	1.088548
C2	H17	1.091436
C2	P3	1.844575
C2	H16	1.094139
P3	C4	1.846924
P3	S6	2.142692
C4	H19	1.090339
C4	H18	1.091231
C4	C5	1.529335
C5	H22	1.088736
C5	H21	1.089320
C5	H20	1.089466
S6	F7	1.617282
S6	P8	2.215019
P8	C11	1.850249
P8	C9	1.845288
C9	H23	1.092621
C9	H24	1.095920
C9	C10	1.520327
C10	H26	1.090135
C10	H27	1.088945
C10	H25	1.089049
C11	H29	1.091144
C11	H28	1.091061
C11	C12	1.530902
C12	H31	1.090133
C12	H32	1.089503
C12	H30	1.088535

Total SCF energy

	Value	Units
Total Energy	-1495.37752975	Eh
Nuclear Repulsion	1160.79326255	Eh
Electronic Energy	-2656.17079230	Eh
One Electron Energy	-4350.05413829	Eh
Two Electron Energy	1693.88334599	Eh
Potential Energy	-2988.84384126	Eh
Kinetic Energy	1493.46631152	Eh
Virial Ratio	2.00127972
MP2 Energy	-1496.51496239	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.89109	1.89674	0.00565
y	8.04259	-7.62844	0.41415
z	-2.28352	2.19562	-0.08791
μ [Debye]			1.07624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1495.37752975	Eh
Dispersion correction	-0.02855462	Eh
Final Single Point Energy	-1496.54351701	Eh
Nuclear Repulsion	1160.79326255	Eh
MP2 Energy	-1496.51496239	Eh

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