propisochlor_CONF24_gas

Title:	propisochlor_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366245
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_CONF24_gas
Cl	1.979062	1.622463	2.101773
O	-2.401296	-0.278140	-0.924493
O	-1.193423	2.195814	0.838355
N	-0.337931	0.205952	0.182464
C	0.778747	-0.552665	-0.278666
C	1.415375	-1.442455	0.589481
C	1.196036	-0.405990	-1.608987
C	-1.644262	-0.437151	0.225172
C	0.960766	-1.678350	2.005051
C	2.505995	-2.164283	0.110385
C	-3.445124	0.693854	-0.924333
C	2.289851	-1.141931	-2.044389
C	-0.235020	1.517203	0.540956
C	2.945626	-2.014288	-1.190080
C	0.486630	0.521134	-2.552337
C	0.315457	-3.051605	2.188921
C	-3.166233	1.746654	-1.982688
C	-4.760867	-0.024072	-1.175047
C	1.163254	2.115621	0.591753
H	-2.173626	-0.080336	1.113938
H	-1.452419	-1.504181	0.342905
H	1.824927	-1.595159	2.668041
H	0.269435	-0.900184	2.325345
H	3.019624	-2.847038	0.776832
H	-3.486025	1.187723	0.052091
H	2.627644	-1.034205	-3.067519
H	3.799350	-2.577734	-1.543099
H	-0.574212	0.286653	-2.615628
H	0.561478	1.567712	-2.246840
H	0.911888	0.451298	-3.552110
H	1.008004	-3.856563	1.942259
H	-0.560156	-3.173682	1.550942
H	-0.003608	-3.193811	3.221499
H	-3.974067	2.478700	-2.009953
H	-2.242707	2.284494	-1.772969
H	-3.090834	1.296047	-2.974000
H	-4.964335	-0.761736	-0.398053
H	-4.747740	-0.540389	-2.136175
H	-5.589656	0.684643	-1.186894
H	1.067185	3.197873	0.608008
H	1.802119	1.815363	-0.235080

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	1.785751
O2	C8	1.385682
O2	C11	1.426306
O3	C13	1.211402
N4	C8	1.456676
N4	C13	1.363263
N4	C5	1.426573
C5	C7	1.401926
C5	C6	1.396675
C6	C10	1.392846
C6	C9	1.505375
C7	C15	1.500908
C7	C12	1.388386
C8	H20	1.094280
C8	H21	1.090513
C9	H23	1.089068
C9	C16	1.528418
C9	H22	1.092360
C10	H24	1.083569
C10	C14	1.380936
C11	H25	1.094981
C11	C17	1.518645
C11	C18	1.519689
C12	H26	1.082822
C12	C14	1.385962
C13	C19	1.521793
C14	H27	1.082099
C15	H30	1.088700
C15	H29	1.092820
C15	H28	1.088289
C16	H31	1.090147
C16	H32	1.090238
C16	H33	1.090065
C17	H36	1.091527
C17	H34	1.090518
C17	H35	1.089107
C18	H38	1.091111
C18	H37	1.090535
C18	H39	1.090554
C19	H41	1.087178
C19	H40	1.086629

Total SCF energy

	Value	Units
Total Energy	-1250.34725735	Eh
Nuclear Repulsion	1702.49861591	Eh
Electronic Energy	-2952.84587326	Eh
One Electron Energy	-5092.44851281	Eh
Two Electron Energy	2139.60263955	Eh
Potential Energy	-2496.44066567	Eh
Kinetic Energy	1246.09340832	Eh
Virial Ratio	2.00341375
Dispersion correction	-0.023939356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.79451	18.11055	0.31604
y	-9.10874	8.48325	-0.62550
z	-11.41769	10.90063	-0.51705
μ [Debye]			2.21366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34725735	Eh
Final Single Point Energy	-1250.37119671
Nuclear Repulsion	1702.49861591	Eh
Dispersion correction	-0.023939356	Eh

Report data

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