S_25_P_1_25_F_1_P_1_25_F_1_sp_orca

Title:	S_25_P_1_25_F_1_P_1_25_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487476
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16FN2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

38
S_25_P_1_25_F_1_P_1_25_F_1_sp_orca
N	1.426750	-0.057702	-0.546854
C	2.847899	-0.133384	-0.321703
C	3.398916	-1.369629	-0.020632
C	4.765814	-1.465196	0.186787
C	5.563928	-0.334972	0.085167
C	5.000939	0.896375	-0.219741
C	3.634190	1.005594	-0.420471
S	0.505402	0.305300	0.713105
F	0.564348	1.929659	0.772851
N	-0.985655	0.004074	0.205045
C	-1.935386	-0.387451	1.215203
C	-1.723915	-1.559369	1.925409
C	-2.637939	-1.933791	2.898224
C	-3.760431	-1.154821	3.132575
C	-3.969790	0.005780	2.399865
C	-3.051996	0.402925	1.441754
C	-1.390392	0.231544	-1.151952
C	-1.686104	-0.874933	-1.937485
C	-2.102882	-0.681943	-3.244296
C	-2.207583	0.603194	-3.759484
C	-1.905938	1.701046	-2.967122
C	-1.499483	1.523494	-1.652877
H	1.079515	0.156016	-1.480040
H	2.767918	-2.246700	0.038469
H	5.207388	-2.423657	0.421590
H	6.630727	-0.414065	0.243118
H	5.625780	1.775113	-0.297466
H	3.191252	1.964369	-0.657356
H	-0.866786	-2.187896	1.715680
H	-2.478819	-2.843317	3.460464
H	-4.477854	-1.454766	3.883785
H	-4.846959	0.611250	2.580875
H	-3.209054	1.311006	0.874621
H	-1.603117	-1.871627	-1.524190
H	-2.344130	-1.536381	-3.861123
H	-2.531565	0.749421	-4.780690
H	-1.998389	2.701641	-3.366142
H	-1.292215	2.381451	-1.027477

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	C2	1.440863
N1	H23	1.018373
N1	S8	1.602545
C2	C3	1.386566
C2	C7	1.387544
C3	H24	1.082084
C3	C4	1.385845
C4	C5	1.387342
C4	H25	1.081096
C5	H26	1.081325
C5	C6	1.387855
C6	H27	1.081040
C6	C7	1.385722
C7	H28	1.082385
S8	N10	1.603781
S8	F9	1.626526
N10	C17	1.434223
N10	C11	1.440729
C11	C16	1.386664
C11	C12	1.386544
C12	C13	1.386362
C12	H29	1.083376
C13	H30	1.081051
C13	C14	1.386255
C14	H31	1.081193
C14	C15	1.388413
C15	H32	1.081103
C15	C16	1.384936
C16	H33	1.082090
C17	C22	1.389950
C17	C18	1.388812
C18	H34	1.082173
C18	C19	1.385173
C19	H35	1.081083
C19	C20	1.388509
C20	H36	1.081299
C20	C21	1.387122
C21	C22	1.387073
C21	H37	1.081182
C22	H38	1.081746

Total SCF energy

	Value	Units
Total Energy	-1300.03044206	Eh
Nuclear Repulsion	1874.52888829	Eh
Electronic Energy	-3174.55933035	Eh
One Electron Energy	-5479.93837646	Eh
Two Electron Energy	2305.37904610	Eh
Potential Energy	-2597.35350365	Eh
Kinetic Energy	1297.32306159	Eh
Virial Ratio	2.00208690
MP2 Energy	-1301.95240365	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.61037	1.78519	0.17482
y	-4.91925	4.58458	-0.33467
z	-4.28082	3.86037	-0.42044
μ [Debye]			1.43637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.03044206	Eh
Dispersion correction	-0.03543458	Eh
Final Single Point Energy	-1301.98783823	Eh
Nuclear Repulsion	1874.52888829	Eh
MP2 Energy	-1301.95240365	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License