/pa dlpno_ccsdt_neutral_10

Title:	/pa dlpno_ccsdt_neutral_10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/449035
Program:	Orca 6.0.1 - RELEASE
Author:	Renningholtz, Tim
Formula:	C13H18O5
Calculation type:	Single point
Method:	DLPNO-CCSD(T) tightpno

JOB |

Atomic coordinates [Å]

36
/pa dlpno_ccsdt_neutral_10
O	-1.678846	4.546444	-0.176379
C	-2.186906	3.469744	-0.362808
O	-3.485948	3.345211	-0.710006
C	-1.482864	2.166909	-0.242778
C	-0.136080	2.202737	0.112682
C	0.564903	1.016785	0.233138
O	1.878573	0.925996	0.555380
C	2.582500	2.137982	0.807600
C	4.007330	1.772419	1.149565
C	-0.081201	-0.208001	-0.002590
O	0.619781	-1.374296	0.118688
C	1.370855	-1.714787	-1.055504
C	2.174575	-2.954170	-0.746361
C	-1.429843	-0.226127	-0.340390
O	-2.098384	-1.382103	-0.615193
C	-2.028249	-2.444225	0.349542
C	-3.330810	-3.207457	0.284826
C	-2.132926	0.967249	-0.464736
H	-3.837964	4.244732	-0.759240
H	0.324657	3.162049	0.281579
H	2.105703	2.673067	1.633110
H	2.542830	2.777535	-0.078451
H	4.037823	1.133619	2.030654
H	4.477347	1.242997	0.322114
H	4.583211	2.674282	1.354412
H	0.675851	-1.885566	-1.882486
H	2.022815	-0.879576	-1.318290
H	2.858111	-2.766755	0.080186
H	2.756079	-3.249653	-1.619327
H	1.520199	-3.781117	-0.473353
H	-1.180924	-3.089195	0.123123
H	-1.866334	-2.018000	1.341253
H	-4.170724	-2.566775	0.549328
H	-3.303203	-4.049745	0.976459
H	-3.495940	-3.594348	-0.720005
H	-3.176196	0.932141	-0.735544

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C2	1.205058
C2	C4	1.485753
C2	O3	1.350394
O3	H19	0.967201
C4	C5	1.393364
C4	C18	1.382400
C5	H20	1.077536
C5	C6	1.382884
C6	O7	1.355659
C6	C10	1.404677
O7	C8	1.424092
C8	C9	1.510204
C8	H22	1.093475
C8	H21	1.093215
C9	H23	1.088721
C9	H25	1.089476
C9	H24	1.088981
C10	C14	1.390422
C10	O11	1.366136
O11	C12	1.434843
C12	C13	1.509174
C12	H27	1.091644
C12	H26	1.093661
C13	H30	1.089304
C13	H28	1.088819
C13	H29	1.089737
C14	O15	1.363358
C14	C18	1.390660
O15	C16	1.436571
C16	C17	1.511085
C16	H32	1.091501
C16	H31	1.088674
C17	H33	1.088986
C17	H34	1.090214
C17	H35	1.089329
C18	H36	1.078416

Total SCF energy

	Value	Units
Total Energy	-877.46107348890826	Eh
Nuclear Repulsion	1376.76046580272759	Eh
Electronic Energy	-2254.22158942728447	Eh
One Electron Energy	-3935.76588222871442	Eh
Two Electron Energy	1681.54429280142995	Eh
Potential Energy	-1754.26501610756577	Eh
Kinetic Energy	876.80394261865763	Eh
Virial Ratio	2.00074946158236
DLPNO-CCSD(T) CCSD Energy	-881.03822066	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-881.19975653
T1 diagnostic	0.011634202

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	12.690074624	-12.203513891	0.486560733
y	-16.638987737	16.038393324	-0.600594413
z	2.056269144	-2.068204685	-0.011935541
μ [Debye]			1.964922395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-877.46107349	Eh
Final Single Point Energy	-881.19975653	Eh
Nuclear Repulsion	1376.7604658	Eh
DLPNO-CCSD(T) CCSD Energy	-881.03822066	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-881.19975653

Report data

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