propisochlor_CONF5_gas

Title:	propisochlor_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366238
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_CONF5_gas
Cl	2.318476	2.421536	0.768857
O	-2.315513	-0.487676	-0.914098
O	-1.137219	2.393046	0.549188
N	-0.223516	0.506794	-0.314410
C	0.838029	-0.444973	-0.330730
C	0.859042	-1.501347	0.583127
C	1.838278	-0.303480	-1.302621
C	-1.283241	0.354867	-1.302157
C	-0.230609	-1.739128	1.594731
C	1.927929	-2.392657	0.537280
C	-3.339671	0.038707	-0.074016
C	2.875745	-1.225229	-1.325370
C	-0.253365	1.565196	0.548060
C	2.928999	-2.258688	-0.405154
C	1.799776	0.796222	-2.322994
C	-1.049322	-2.983244	1.258269
C	-4.120298	1.163503	-0.738354
C	-4.246217	-1.130205	0.264823
C	0.890606	1.683576	1.544906
H	-0.838653	-0.111575	-2.180655
H	-1.630125	1.351220	-1.581724
H	0.218754	-1.855931	2.584953
H	-0.899901	-0.881954	1.659730
H	1.968249	-3.205833	1.252371
H	-2.902965	0.421290	0.856728
H	3.659100	-1.121453	-2.065787
H	3.753128	-2.959525	-0.424881
H	1.131450	0.547926	-3.150762
H	1.464940	1.743215	-1.904934
H	2.787965	0.957619	-2.750787
H	-1.830606	-3.145577	2.001587
H	-0.426593	-3.877608	1.232388
H	-1.522407	-2.874551	0.283937
H	-3.513007	2.051587	-0.906290
H	-4.542549	0.836007	-1.690008
H	-4.945031	1.467577	-0.092973
H	-5.043075	-0.806123	0.934216
H	-3.697931	-1.930262	0.760864
H	-4.707789	-1.541074	-0.634383
H	1.203353	0.731720	1.966377
H	0.569571	2.348773	2.341845

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	1.784839
O2	C8	1.387823
O2	C11	1.425383
O3	C13	1.211006
N4	C13	1.365635
N4	C5	1.425835
N4	C8	1.456620
C5	C7	1.401817
C5	C6	1.396962
C6	C10	1.392500
C6	C9	1.505730
C7	C15	1.500663
C7	C12	1.387976
C8	H20	1.089489
C8	H21	1.091424
C9	H22	1.093668
C9	H23	1.089460
C9	C16	1.526867
C10	H24	1.083622
C10	C14	1.381402
C11	C17	1.521805
C11	H25	1.096981
C11	C18	1.517561
C12	C14	1.384800
C12	H26	1.082881
C13	C19	1.521968
C14	H27	1.082012
C15	H30	1.088840
C15	H29	1.087973
C15	H28	1.092479
C16	H31	1.090540
C16	H32	1.090114
C16	H33	1.088552
C17	H36	1.090487
C17	H34	1.088898
C17	H35	1.091419
C18	H37	1.089999
C18	H38	1.089388
C18	H39	1.091070
C19	H40	1.086958
C19	H41	1.086583

Total SCF energy

	Value	Units
Total Energy	-1250.34842047	Eh
Nuclear Repulsion	1714.19250816	Eh
Electronic Energy	-2964.54092863	Eh
One Electron Energy	-5115.75343863	Eh
Two Electron Energy	2151.21251001	Eh
Potential Energy	-2496.44330656	Eh
Kinetic Energy	1246.09488609	Eh
Virial Ratio	2.00341349
Dispersion correction	-0.024565119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.49321	21.69059	0.19738
y	-15.08131	14.16085	-0.92046
z	-2.30672	2.38184	0.07512
μ [Debye]			2.40041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34842047	Eh
Final Single Point Energy	-1250.37298558
Nuclear Repulsion	1714.19250816	Eh
Dispersion correction	-0.024565119	Eh

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