/ORCA_DLPNO/Gas Carbonate

Title:	/ORCA_DLPNO/Gas Carbonate
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/28144
Program:	Orca 4.0.1.2 - RELEASE
Author:	Garay Ruiz, Diego
Formula:	C10H15NO3
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

29
/ORCA_DLPNO/Gas Carbonate
C	1.008751	0.796334	-0.094125
O	0.328391	1.790262	-0.137495
O	0.537268	-0.441288	-0.070397
O	2.337625	0.894499	-0.068849
C	3.268193	-0.224338	0.039369
C	4.620159	0.482245	0.052870
C	3.162402	-1.137260	-1.179250
C	3.051932	-0.975913	1.350443
H	4.760832	1.047992	-0.870357
H	5.425759	-0.250561	0.142721
H	4.677203	1.175576	0.894336
H	3.271365	-0.552849	-2.096230
H	2.207078	-1.658491	-1.203610
H	3.966326	-1.877469	-1.147899
H	3.084125	-0.277515	2.190417
H	3.850721	-1.710268	1.484116
H	2.095093	-1.495299	1.357387
H	-0.463718	-0.401670	-0.084681
N	-2.167147	-0.323085	-0.059642
C	-2.680514	0.907492	0.017206
C	-4.047182	1.139259	0.092426
C	-4.910461	0.053209	0.085450
C	-4.377568	-1.226644	0.001813
C	-2.999927	-1.364609	-0.067971
H	-1.949378	1.709920	0.015448
H	-4.420427	2.153651	0.156273
H	-5.982848	0.200259	0.145284
H	-5.013718	-2.102855	-0.007950
H	-2.539368	-2.345261	-0.133221

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	O4	1.332735
C1	O3	1.324601
C1	O2	1.205265
O3	H18	1.001872
O4	C5	1.459268
C5	C8	1.526614
C5	C7	1.526319
C5	C6	1.525534
C6	H10	1.092735
C6	H9	1.091882
C6	H11	1.091800
C7	H14	1.093246
C7	H12	1.092823
C7	H13	1.088540
C8	H16	1.093256
C8	H15	1.092864
C8	H17	1.088738
N19	C20	1.335579
N19	C24	1.333553
C20	C21	1.388220
C20	H25	1.085566
C21	C22	1.387373
C21	H26	1.082765
C22	C23	1.388882
C22	H27	1.084075
C23	C24	1.386290
C23	H28	1.082833
C24	H29	1.085380

Total SCF energy

	Value	Units
Total Energy	-666.74659586	Eh
Nuclear Repulsion	880.72478049	Eh
Electronic Energy	-1547.47137635	Eh
One Electron Energy	-2658.27224484	Eh
Two Electron Energy	1110.80086849	Eh
Potential Energy	-1332.78085105	Eh
Kinetic Energy	666.03425519	Eh
Virial Ratio	2.00106953
DLPNO-CCSD(T) CCSD Energy	-669.31259622	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-669.42193128
T1 diagnostic	0.011754232

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.12828	-14.31896	-1.19068
y	-6.41068	5.24939	-1.16128
z	0.84514	-0.71310	0.13204
μ [Debye]			4.24087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-666.74659586	Eh
Final Single Point Energy	-669.42193128
Nuclear Repulsion	880.72478049	Eh
DLPNO-CCSD(T) CCSD Energy	-669.31259622	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-669.42193128

Report data

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