pencycuron_CONF3_gas

Title:	pencycuron_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396744
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H21ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pencycuron_CONF3_gas
Cl	1.677140	4.979772	1.405017
O	-0.705625	-2.882162	0.351130
N	-1.480377	-0.814093	-0.199579
N	0.774976	-1.300614	-0.359752
C	-2.841057	-1.220040	0.121574
C	-3.643564	-1.761395	-1.070291
C	-3.717016	-0.094814	0.733263
C	-5.091037	-1.535136	-0.654833
C	-5.052142	-0.141988	-0.025179
C	-1.297341	0.346903	-1.038604
C	-0.481781	-1.756814	-0.042914
C	-0.538410	1.491746	-0.400671
C	0.073863	2.443973	-1.210343
C	-0.442413	1.633919	0.978521
C	1.978827	-2.010702	-0.351075
C	0.751617	3.521585	-0.665401
C	0.235014	2.705606	1.539244
C	0.826991	3.646430	0.713080
C	2.091644	-3.387975	-0.163385
C	3.138800	-1.263707	-0.571289
C	3.345028	-3.981398	-0.201600
C	4.380437	-1.870770	-0.605409
C	4.494743	-3.240160	-0.420500
H	-2.750948	-2.020934	0.851975
H	-3.395889	-2.801044	-1.283743
H	-3.428031	-1.184135	-1.975953
H	-3.251875	0.890138	0.668966
H	-3.865335	-0.284814	1.797066
H	-5.389933	-2.279358	0.088330
H	-5.794845	-1.609219	-1.484322
H	-5.063224	0.612321	-0.816503
H	-5.909224	0.063909	0.615887
H	-2.286562	0.711706	-1.324478
H	-0.811933	0.075802	-1.983027
H	0.896870	-0.306500	-0.464581
H	0.024764	2.345651	-2.288894
H	-0.890329	0.892472	1.627290
H	1.223093	4.254015	-1.305797
H	0.307152	2.803917	2.613438
H	1.218431	-3.991350	0.017751
H	3.068138	-0.190939	-0.717020
H	3.414945	-5.051179	-0.052928
H	5.261290	-1.265981	-0.776298
H	5.463454	-3.720117	-0.445162

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	C18	1.726074
O2	C11	1.213171
N3	C11	1.382194
N3	C5	1.455810
N3	C10	1.444083
N4	C15	1.397697
N4	H35	1.007030
N4	C11	1.374024
C5	H24	1.087675
C5	C6	1.535456
C5	C7	1.551645
C6	H26	1.095403
C6	H25	1.089851
C6	C8	1.522819
C7	H28	1.090768
C7	C9	1.536236
C7	H27	1.091156
C8	H30	1.090360
C8	H29	1.093388
C8	C9	1.529326
C9	H32	1.089931
C9	H31	1.093297
C10	C12	1.514464
C10	H34	1.095925
C10	H33	1.092412
C12	C14	1.389820
C12	C13	1.391827
C13	C16	1.384760
C13	H36	1.084136
C14	C17	1.386301
C14	H37	1.082254
C15	C20	1.397152
C15	C19	1.394574
C16	H38	1.081134
C16	C18	1.386174
C17	C18	1.384967
C17	H39	1.081093
C19	C21	1.387293
C19	H40	1.076742
C20	H41	1.084925
C20	C22	1.382517
C21	H42	1.082323
C21	C23	1.385350
C22	C23	1.386537
C22	H43	1.082070
C23	H44	1.081373

Total SCF energy

	Value	Units
Total Energy	-1381.71337346	Eh
Nuclear Repulsion	1994.38028640	Eh
Electronic Energy	-3376.09365986	Eh
One Electron Energy	-5847.92430357	Eh
Two Electron Energy	2471.83064371	Eh
Potential Energy	-2758.61443701	Eh
Kinetic Energy	1376.90106355	Eh
Virial Ratio	2.00349503
Dispersion correction	-0.022066051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.57035	21.87237	-0.69798
y	-18.65762	19.62123	0.96362
z	-8.15816	7.48378	-0.67438
μ [Debye]			3.47634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1381.71337346	Eh
Final Single Point Energy	-1381.73543951
Nuclear Repulsion	1994.3802864	Eh
Dispersion correction	-0.022066051	Eh

Report data

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