propisochlor_CONF23_gas

Title:	propisochlor_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366246
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
propisochlor_CONF23_gas
Cl	1.366815	2.732511	0.225220
O	-2.279705	-0.302819	-1.091174
O	-1.454733	1.437113	1.671691
N	-0.403256	-0.114995	0.399400
C	0.814397	-0.741572	-0.003447
C	1.462322	-1.599393	0.895417
C	1.315807	-0.528579	-1.292726
C	-1.661260	-0.771320	0.053743
C	0.924088	-1.906769	2.269295
C	2.639808	-2.220087	0.493557
C	-3.235785	0.748401	-0.969762
C	2.494498	-1.174385	-1.653821
C	-0.430016	0.974662	1.220933
C	3.155485	-2.010514	-0.772436
C	0.615154	0.336426	-2.297152
C	0.069284	-3.173271	2.291394
C	-2.657067	2.066573	-1.456892
C	-4.456565	0.343245	-1.778960
C	0.902173	1.631299	1.552200
H	-2.324844	-0.715872	0.922953
H	-1.414875	-1.817219	-0.130619
H	1.767312	-2.039340	2.951114
H	0.341607	-1.078249	2.674006
H	3.154886	-2.875758	1.185756
H	-3.524391	0.858702	0.081701
H	2.899320	-1.011457	-2.644819
H	4.074798	-2.496636	-1.071703
H	-0.208418	-0.199460	-2.768133
H	0.196765	1.234720	-1.852106
H	1.307160	0.640897	-3.081035
H	-0.821904	-3.067763	1.673685
H	-0.258387	-3.402086	3.305574
H	0.628179	-4.030842	1.916853
H	-3.405626	2.855957	-1.378853
H	-1.795487	2.380351	-0.869792
H	-2.353783	1.995622	-2.502850
H	-5.225675	1.114113	-1.723515
H	-4.886841	-0.587525	-1.408837
H	-4.199349	0.202823	-2.830054
H	1.721551	0.932010	1.696830
H	0.767880	2.232448	2.447524

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	C19	1.785899
O2	C8	1.383041
O2	C11	1.426146
O3	C13	1.211234
N4	C8	1.460416
N4	C13	1.364912
N4	C5	1.427432
C5	C7	1.399649
C5	C6	1.401292
C6	C10	1.390405
C6	C9	1.507221
C7	C15	1.499340
C7	C12	1.391678
C8	H20	1.094963
C8	H21	1.090229
C9	C16	1.528138
C9	H22	1.092465
C9	H23	1.090651
C10	H24	1.083674
C10	C14	1.382961
C11	C18	1.519624
C11	H25	1.095917
C11	C17	1.519799
C12	H26	1.082822
C12	C14	1.383060
C13	C19	1.521722
C14	H27	1.082133
C15	H30	1.089058
C15	H29	1.086300
C15	H28	1.089618
C16	H33	1.089987
C16	H32	1.090085
C16	H31	1.089455
C17	H36	1.091349
C17	H34	1.090668
C17	H35	1.088790
C18	H37	1.090340
C18	H39	1.091181
C18	H38	1.090166
C19	H41	1.086747
C19	H40	1.086878

Total SCF energy

	Value	Units
Total Energy	-1250.34642522	Eh
Nuclear Repulsion	1712.92251192	Eh
Electronic Energy	-2963.26893714	Eh
One Electron Energy	-5113.31731808	Eh
Two Electron Energy	2150.04838094	Eh
Potential Energy	-2496.43940592	Eh
Kinetic Energy	1246.09298071	Eh
Virial Ratio	2.00341342
Dispersion correction	-0.024664282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.12622	14.65374	0.52752
y	-12.52746	11.53853	-0.98893
z	-3.62576	3.79814	0.17238
μ [Debye]			2.88242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34642522	Eh
Final Single Point Energy	-1250.3710895
Nuclear Repulsion	1712.92251192	Eh
Dispersion correction	-0.024664282	Eh

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