dimethomorph_Z_CONF3_gas

Title:	dimethomorph_Z_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399207
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
dimethomorph_Z_CONF3_gas
Cl	-6.369913	0.676671	-1.339460
O	4.242628	-1.883208	-0.502618
O	0.675358	-2.977364	2.578251
O	1.549741	2.916335	-1.618713
O	2.959711	3.308402	0.493623
N	1.793318	-2.648630	0.642442
C	1.876029	-2.315174	-0.763427
C	3.045936	-3.135653	1.187432
C	3.036771	-1.359001	-0.999253
C	4.154552	-2.144182	0.874956
C	0.686928	-2.591850	1.423959
C	-0.851980	-0.817591	0.462209
C	-0.587140	-2.075107	0.839074
C	0.156358	0.260344	0.521226
C	-2.203131	-0.447774	-0.012480
C	0.344197	1.089812	-0.593907
C	0.921293	0.478778	1.651697
C	1.293835	2.092575	-0.589662
C	-2.761412	0.780634	0.340995
C	-2.959130	-1.307929	-0.806912
C	2.074590	2.304292	0.568698
C	1.873307	1.495817	1.673746
C	-4.039818	1.129007	-0.057481
C	-4.238039	-0.971006	-1.217261
C	-4.775150	0.247605	-0.834607
C	0.797186	2.764931	-2.793172
C	3.737237	3.596698	1.626452
H	0.946979	-1.868252	-1.107769
H	2.035514	-3.232967	-1.343046
H	3.282139	-4.110498	0.744951
H	2.943078	-3.273893	2.261215
H	3.172689	-1.193855	-2.069575
H	2.809263	-0.390638	-0.533769
H	3.975766	-1.215518	1.437217
H	5.118290	-2.548315	1.189903
H	-1.400063	-2.791856	0.885071
H	-0.270881	0.925117	-1.469197
H	0.772693	-0.126775	2.535804
H	-2.192922	1.469775	0.951872
H	-2.536792	-2.252161	-1.126726
H	2.446172	1.647682	2.578203
H	-4.464450	2.078435	0.237767
H	-4.809392	-1.647478	-1.837646
H	1.149630	3.525213	-3.486129
H	-0.273579	2.916063	-2.622747
H	0.940637	1.781457	-3.253046
H	4.364264	4.444947	1.362699
H	4.383598	2.759626	1.908958
H	3.123540	3.872010	2.490227

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.726917
O2	C9	1.405536
O2	C10	1.404840
O3	C11	1.217023
O4	C18	1.342764
O4	C26	1.403074
O5	C21	1.340639
O5	C27	1.403910
N6	C7	1.447239
N6	C8	1.450261
N6	C11	1.355762
C7	H28	1.086943
C7	C9	1.522236
C7	H29	1.097150
C8	H30	1.096314
C8	H31	1.087520
C8	C10	1.519765
C9	H33	1.098254
C9	H32	1.091483
C10	H34	1.100236
C10	H35	1.091470
C11	C13	1.494109
C12	C14	1.477218
C12	C13	1.339221
C12	C15	1.479089
C13	H36	1.084753
C14	C16	1.402434
C14	C17	1.382318
C15	C20	1.393744
C15	C19	1.394851
C16	H37	1.082395
C16	C18	1.381073
C17	H38	1.081860
C17	C22	1.393264
C18	C21	1.412870
C19	H39	1.082251
C19	C23	1.383643
C20	H40	1.082693
C20	C24	1.384742
C21	C22	1.383936
C22	H41	1.081332
C23	H42	1.081156
C23	C25	1.386184
C24	C25	1.385614
C24	H43	1.081174
C26	H46	1.095118
C26	H45	1.094725
C26	H44	1.087398
C27	H47	1.087315
C27	H49	1.094773
C27	H48	1.094661

Total SCF energy

	Value	Units
Total Energy	-1629.40589621	Eh
Nuclear Repulsion	2654.59629928	Eh
Electronic Energy	-4284.00219549	Eh
One Electron Energy	-7505.31344920	Eh
Two Electron Energy	3221.31125370	Eh
Potential Energy	-3253.17279475	Eh
Kinetic Energy	1623.76689854	Eh
Virial Ratio	2.00347279
Dispersion correction	-0.028142407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.89516	-32.25098	0.64418
y	-0.10128	0.83579	0.73452
z	1.24134	-2.04865	-0.80732
μ [Debye]			3.22142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.40589621	Eh
Final Single Point Energy	-1629.43403862
Nuclear Repulsion	2654.59629928	Eh
Dispersion correction	-0.028142407	Eh

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