A3-TS_sp

Title:	A3-TS_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292230
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C11H17F3N3O3S
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

38
A3-TS_sp
C	1.530084	-0.379768	2.410427
N	1.040991	-1.294858	1.384932
C	0.307425	-2.438228	1.922512
C	0.926242	-0.947685	0.112942
N	0.586768	-1.900496	-0.820064
C	0.218474	-1.472480	-2.162602
C	1.445894	-3.088154	-0.867840
O	-0.419341	0.262948	0.008501
S	-1.816102	-0.009902	0.574816
O	-2.483192	-1.117739	-0.075044
C	-2.635170	1.523807	-0.043188
F	-1.984732	2.599175	0.370576
F	-2.666280	1.519340	-1.366787
F	-3.872535	1.558551	0.423407
O	-1.849446	0.074743	2.020635
N	1.996250	0.003040	-0.339869
C	1.772751	1.105987	-1.078290
C	2.827634	1.823619	-1.593943
C	4.126235	1.405022	-1.362820
C	4.335854	0.253330	-0.616847
C	3.257787	-0.434237	-0.122654
H	0.705674	-0.121574	3.073501
H	1.923988	0.542176	1.996941
H	2.311443	-0.867364	2.991409
H	-0.352024	-2.874365	1.178885
H	-0.291768	-2.106689	2.767536
H	1.007554	-3.197058	2.269406
H	1.078383	-1.115548	-2.740200
H	-0.187944	-2.339172	-2.679312
H	-0.549754	-0.708581	-2.149430
H	0.875859	-3.903990	-1.307853
H	1.771929	-3.403323	0.118352
H	2.331845	-2.914381	-1.487186
H	0.753567	1.407497	-1.241146
H	2.611899	2.708135	-2.174504
H	4.963193	1.962347	-1.759963
H	5.328463	-0.118781	-0.411640
H	3.381230	-1.333177	0.462995

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	N2	1.458849
C1	H22	1.089029
C1	H24	1.088950
C1	H23	1.084487
N2	C3	1.460961
N2	C4	1.323501
C3	H27	1.089192
C3	H26	1.087665
C3	H25	1.085389
C4	N16	1.501277
C4	N5	1.376078
N5	C7	1.466599
N5	C6	1.456450
C6	H28	1.095657
C6	H29	1.087805
C6	H30	1.083462
C7	H33	1.094850
C7	H31	1.088182
C7	H32	1.085452
O8	S9	1.531699
S9	C11	1.845282
S9	O15	1.448678
S9	O10	1.447284
C11	F13	1.323972
C11	F12	1.323135
C11	F14	1.322872
N16	C21	1.352727
N16	C17	1.345998
C17	C18	1.376107
C17	H34	1.075252
C18	C19	1.383837
C18	H35	1.079797
C19	C20	1.388096
C19	H36	1.081126
C20	C21	1.370840
C20	H37	1.079745
C21	H38	1.079961

Solvation input


CPCM Dielectric	-0.09538727Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
O	1.8240
S	2.1600
F	1.7640
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1510.41182528	Eh
Nuclear Repulsion	2232.71064923	Eh
Electronic Energy	-3743.12247451	Eh
One Electron Energy	-6498.54130676	Eh
Two Electron Energy	2755.41883225	Eh
Potential Energy	-3019.12341617	Eh
Kinetic Energy	1508.71159089	Eh
Virial Ratio	2.00112694
DLPNO-CCSD(T) CCSD Energy	-1514.61443004	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1514.79473003
T1 diagnostic	0.013215413

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	33.85198	-25.91198	7.93999
y	-22.53592	21.83913	-0.69679
z	-0.48029	-1.01742	-1.49771
μ [Debye]			20.61399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1510.41182528	Eh
CPCM Dielectric	-0.09538727	Eh
Nuclear Repulsion	2232.71064923	Eh
DLPNO-CCSD(T) CCSD Energy	-1514.61443004	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1514.79473003

Report data

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