1_gas_sp

Title:	1_gas_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292128
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C6H12F3N2O3S
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

27
1_gas_sp
C	-1.046618	-3.327569	-1.598257
N	-0.311526	-2.215124	-1.002094
C	1.075336	-2.503668	-0.638439
C	-0.901319	-1.095364	-0.639620
N	-1.983003	-0.607172	-1.212283
C	-2.273546	-0.815674	-2.627903
C	-2.938050	0.251713	-0.511763
O	-0.367160	-0.486953	0.422330
S	0.001575	1.173596	0.448768
O	-0.829263	1.755292	1.450983
C	1.707169	0.980884	1.180181
F	2.063203	2.169648	1.592997
F	1.646640	0.133150	2.177012
F	2.532882	0.547705	0.252876
O	0.085378	1.600340	-0.915211
H	-0.817768	-3.441632	-2.656770
H	-2.117389	-3.207223	-1.465929
H	-0.751270	-4.239009	-1.080916
H	1.694140	-1.615699	-0.697326
H	1.141155	-2.933498	0.360507
H	1.466476	-3.220685	-1.355282
H	-3.097143	-1.513724	-2.772353
H	-2.555123	0.145198	-3.055870
H	-1.395287	-1.168408	-3.160016
H	-3.940211	-0.063850	-0.796237
H	-2.854993	0.154861	0.566370
H	-2.811561	1.294279	-0.801585

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	1.460584
C1	H16	1.088959
C1	H18	1.088850
C1	H17	1.085608
N2	C3	1.462494
N2	C4	1.316475
C3	H20	1.089486
C3	H21	1.086723
C3	H19	1.083917
C4	O8	1.335375
C4	N5	1.317693
N5	C7	1.463054
N5	C6	1.460092
C6	H22	1.089244
C6	H23	1.088906
C6	H24	1.085774
C7	H27	1.089468
C7	H25	1.088500
C7	H26	1.085656
O8	S9	1.701202
S9	C11	1.865785
S9	O15	1.431633
S9	O10	1.425867
C11	F14	1.315044
C11	F13	1.309958
C11	F12	1.307799

Total SCF energy

	Value	Units
Total Energy	-1263.56981978	Eh
Nuclear Repulsion	1405.34699773	Eh
Electronic Energy	-2668.91681751	Eh
One Electron Energy	-4516.83847199	Eh
Two Electron Energy	1847.92165448	Eh
Potential Energy	-2525.71397649	Eh
Kinetic Energy	1262.14415670	Eh
Virial Ratio	2.00112956
DLPNO-CCSD(T) CCSD Energy	-1266.73502674	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1266.86145498
T1 diagnostic	0.013218105

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.86042	19.29878	-1.56165
y	-21.23247	18.39944	-2.83302
z	-19.60774	17.68902	-1.91872
μ [Debye]			9.56008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1263.56981978	Eh
Final Single Point Energy	-1266.86145498
Nuclear Repulsion	1405.34699773	Eh
DLPNO-CCSD(T) CCSD Energy	-1266.73502674	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1266.86145498

Report data

Creative Commons License

This HTML file

Creative Commons License