S_22_P_1_22_F_P_1_22_F_sp_orca

Title:	S_22_P_1_22_F_P_1_22_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487443
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20F2N2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

33
S_22_P_1_22_F_P_1_22_F_sp_orca
C	-2.329181	2.302719	-0.129701
C	-1.678857	1.150294	0.619357
N	-1.285986	0.092051	-0.308578
C	-2.372433	-0.712171	-0.867857
C	-3.098729	-1.611733	0.123751
S	0.056655	-0.850391	0.088049
F	0.382447	-1.045238	-1.609757
F	-0.268825	-0.745549	1.794930
N	1.235567	0.344933	0.265420
C	1.484952	1.227591	-0.873437
C	2.020688	2.570025	-0.401894
C	2.415719	-0.149549	0.975162
C	3.334764	-1.056582	0.167634
H	-2.564814	3.103848	0.571286
H	-3.262332	2.020275	-0.616957
H	-1.660927	2.704852	-0.891141
H	-2.346790	0.782197	1.403451
H	-0.787363	1.517623	1.121684
H	-3.076908	-0.013365	-1.321542
H	-1.972744	-1.299244	-1.693028
H	-3.524608	-1.049330	0.954245
H	-2.437087	-2.369117	0.544510
H	-3.917330	-2.130015	-0.375864
H	2.168744	0.782601	-1.601442
H	0.543132	1.389256	-1.392396
H	1.351061	3.028186	0.325880
H	3.011131	2.499827	0.047681
H	2.106638	3.243696	-1.254767
H	2.965871	0.726949	1.320456
H	2.080391	-0.655963	1.878485
H	2.822169	-1.959233	-0.165262
H	4.182515	-1.364509	0.780045
H	3.734129	-0.558874	-0.715581

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H14	1.090281
C1	H16	1.089984
C1	H15	1.089938
C1	C2	1.520557
C2	N3	1.461263
C2	H18	1.087210
C2	H17	1.093816
N3	S6	1.687660
N3	C4	1.462851
C4	C5	1.523156
C4	H20	1.088721
C4	H19	1.091075
C5	H22	1.090155
C5	H21	1.089674
C5	H23	1.090110
S6	N9	1.688222
S6	F7	1.739727
S6	F8	1.740796
N9	C12	1.463217
N9	C10	1.462284
C10	C11	1.520360
C10	H25	1.087418
C10	H24	1.093425
C11	H27	1.089965
C11	H26	1.089939
C11	H28	1.090235
C12	H29	1.090937
C12	H30	1.088528
C12	C13	1.522975
C13	H33	1.089621
C13	H31	1.090116
C13	H32	1.090205

Total SCF energy

	Value	Units
Total Energy	-1022.28456544	Eh
Nuclear Repulsion	1145.57444692	Eh
Electronic Energy	-2167.85901236	Eh
One Electron Energy	-3682.49817957	Eh
Two Electron Energy	1514.63916721	Eh
Potential Energy	-2042.72342907	Eh
Kinetic Energy	1020.43886362	Eh
Virial Ratio	2.00180873
MP2 Energy	-1023.63365587	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65611	0.60897	-0.04714
y	11.44242	-10.68698	0.75544
z	-1.18777	1.11351	-0.07426
μ [Debye]			1.93316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1022.28456544	Eh
Dispersion correction	-0.02239989	Eh
Final Single Point Energy	-1023.65605576	Eh
Nuclear Repulsion	1145.57444692	Eh
MP2 Energy	-1023.63365587	Eh

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