propisochlor_CONF135_gas

Title:	propisochlor_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366258
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_CONF135_gas
Cl	2.671704	2.317775	0.734707
O	-2.440766	0.177477	-0.159324
O	-0.690584	2.641189	1.586004
N	-0.254825	0.962807	0.118947
C	0.523109	-0.178396	-0.230100
C	0.463846	-1.334666	0.562661
C	1.283214	-0.132752	-1.403299
C	-1.510096	1.132000	-0.575105
C	-0.361334	-1.384574	1.827105
C	1.209663	-2.438152	0.161621
C	-3.123757	-0.535101	-1.177340
C	2.003416	-1.263430	-1.771172
C	0.050378	1.780880	1.174151
C	1.970551	-2.406525	-0.994485
C	1.315510	1.080603	-2.285488
C	-0.910220	-2.760340	2.184456
C	-2.243113	-1.590718	-1.831873
C	-4.344260	-1.155396	-0.525004
C	1.427595	1.599750	1.796518
H	-1.321289	1.055521	-1.651173
H	-1.876747	2.136865	-0.362460
H	0.240162	-1.022006	2.668832
H	-1.199450	-0.697196	1.739003
H	1.191303	-3.343343	0.753389
H	-3.465645	0.167643	-1.951866
H	2.600675	-1.240121	-2.674393
H	2.539783	-3.278175	-1.289906
H	2.257477	1.134275	-2.829509
H	0.518672	1.045748	-3.033090
H	1.204373	2.006607	-1.726782
H	-1.483035	-3.182646	1.357942
H	-1.576644	-2.681600	3.042630
H	-0.131080	-3.474250	2.450781
H	-2.800428	-2.115580	-2.609034
H	-1.353649	-1.167865	-2.301123
H	-1.906553	-2.325871	-1.099591
H	-4.050267	-1.861864	0.253080
H	-4.937685	-1.695884	-1.262337
H	-4.978013	-0.394155	-0.071080
H	1.705030	0.562149	1.962320
H	1.444503	2.138566	2.739826

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	1.786284
O2	C8	1.396472
O2	C11	1.417957
O3	C13	1.207799
N4	C13	1.369616
N4	C5	1.424556
N4	C8	1.444313
C5	C7	1.398656
C5	C6	1.403190
C6	C10	1.390956
C6	C9	1.510706
C7	C15	1.500510
C7	C12	1.390127
C8	H21	1.090598
C8	H20	1.095180
C9	C16	1.523715
C9	H23	1.087515
C9	H22	1.096247
C10	H24	1.081618
C10	C14	1.384389
C11	C18	1.516554
C11	H25	1.100285
C11	C17	1.522588
C12	H26	1.083083
C12	C14	1.382385
C13	C19	1.522129
C14	H27	1.082161
C15	H28	1.089101
C15	H30	1.087192
C15	H29	1.093195
C16	H32	1.089396
C16	H31	1.090681
C16	H33	1.089796
C17	H35	1.090938
C17	H36	1.090853
C17	H34	1.090898
C18	H39	1.089577
C18	H37	1.091304
C18	H38	1.089927
C19	H41	1.086480
C19	H40	1.086773

Total SCF energy

	Value	Units
Total Energy	-1250.34474389	Eh
Nuclear Repulsion	1725.30643734	Eh
Electronic Energy	-2975.65118123	Eh
One Electron Energy	-5137.90690559	Eh
Two Electron Energy	2162.25572436	Eh
Potential Energy	-2496.44235209	Eh
Kinetic Energy	1246.09760820	Eh
Virial Ratio	2.00340835
Dispersion correction	-0.025084163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.70373	19.69316	-0.01057
y	-20.66225	19.30279	-1.35946
z	-7.00644	6.19212	-0.81432
μ [Debye]			4.02805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34474389	Eh
Final Single Point Energy	-1250.36982806
Nuclear Repulsion	1725.30643734	Eh
Dispersion correction	-0.025084163	Eh

Report data

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