cumyluron_CONF16_gas

Title:	cumyluron_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379641
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
cumyluron_CONF16_gas
Cl	-2.327751	1.181000	0.105800
O	0.940900	-2.829376	-0.612035
N	2.172202	-1.076766	0.125830
N	0.137657	-0.746143	-0.960284
C	2.195003	0.149180	0.925143
C	2.033534	1.369008	0.020541
C	3.588459	0.225229	1.560833
C	1.153833	0.089764	2.048167
C	1.234650	2.454131	0.365610
C	2.729359	1.418734	-1.187933
C	1.057568	-1.625464	-0.480157
C	-1.153467	-1.210067	-1.399154
C	1.137745	3.561858	-0.467845
C	2.637240	2.523037	-2.017182
C	1.839542	3.602230	-1.660066
C	-2.081555	-1.496947	-0.245683
C	-2.656873	-0.478606	0.508059
C	-2.352035	-2.806863	0.134865
C	-3.481037	-0.739915	1.589886
C	-3.174233	-3.090440	1.213956
C	-3.740804	-2.055321	1.940724
H	3.753926	-0.615976	2.238700
H	3.691434	1.143002	2.137832
H	1.260808	0.921852	2.744716
H	1.292220	-0.829579	2.617446
H	0.131231	0.093569	1.671499
H	2.761914	-1.811889	0.485646
H	0.664717	2.445174	1.284281
H	3.331581	0.570796	-1.488233
H	0.274963	0.245358	-0.867074
H	-1.028923	-2.110967	-1.998160
H	-1.579718	-0.448936	-2.052894
H	0.504263	4.390701	-0.180280
H	3.182352	2.538333	-2.951924
H	1.761242	4.462533	-2.311512
H	-1.890248	-3.611761	-0.421752
H	-3.914723	0.077042	2.149919
H	-3.366542	-4.118568	1.489399
H	-4.383913	-2.265051	2.784902
H	4.371619	0.216082	0.802829

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	C17	1.739088
O2	C11	1.216720
N3	C11	1.382280
N3	C5	1.463682
N3	H27	1.008778
N4	C11	1.360134
N4	H30	1.005294
N4	C12	1.440428
C5	C7	1.533494
C5	C8	1.532563
C5	C6	1.527206
C6	C10	1.395369
C6	C9	1.390964
C7	H22	1.092936
C7	H40	1.089951
C7	H23	1.088962
C8	H24	1.090410
C8	H25	1.090147
C8	H26	1.089774
C9	C13	1.389639
C9	H28	1.081138
C10	C14	1.384061
C10	H29	1.082520
C12	H31	1.089009
C12	C16	1.508026
C12	H32	1.090131
C13	C15	1.384030
C13	H33	1.082115
C14	H34	1.082185
C14	C15	1.388709
C15	H35	1.081958
C16	C18	1.390632
C16	C17	1.391451
C17	C19	1.384875
C18	C20	1.385952
C18	H36	1.082095
C19	H37	1.081267
C19	C21	1.385951
C20	H38	1.081619
C20	C21	1.385881
C21	H39	1.081764

Total SCF energy

	Value	Units
Total Energy	-1304.29700187	Eh
Nuclear Repulsion	1841.89888604	Eh
Electronic Energy	-3146.19588791	Eh
One Electron Energy	-5441.30096307	Eh
Two Electron Energy	2295.10507517	Eh
Potential Energy	-2604.17488172	Eh
Kinetic Energy	1299.87787986	Eh
Virial Ratio	2.00339964
Dispersion correction	-0.023205248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.98727	-13.97305	0.01423
y	-0.15621	1.04623	0.89002
z	6.13010	-5.50162	0.62848
μ [Debye]			2.76966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1304.29700187	Eh
Final Single Point Energy	-1304.32020712
Nuclear Repulsion	1841.89888604	Eh
Dispersion correction	-0.023205248	Eh

Report data

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