propisochlor_CONF211_gas

Title:	propisochlor_CONF211_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366249
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_CONF211_gas
Cl	2.375813	2.820969	2.216316
O	-2.362580	0.002743	-0.202469
O	-0.275619	2.800951	1.069613
N	-0.189959	0.856428	-0.102034
C	0.527176	-0.321146	-0.456387
C	0.520336	-1.436036	0.387755
C	1.209552	-0.336271	-1.681076
C	-1.512739	1.011613	-0.661222
C	-0.166219	-1.442172	1.729916
C	1.215902	-2.571596	-0.022645
C	-3.146473	-0.642515	-1.194271
C	1.876260	-1.493657	-2.058538
C	0.318229	1.803432	0.752320
C	1.878814	-2.607408	-1.234566
C	1.233584	0.867771	-2.577584
C	-1.157016	-2.587361	1.909439
C	-2.342163	-1.680187	-1.965151
C	-4.337491	-1.262039	-0.489618
C	1.726866	1.489964	1.253799
H	-1.440235	0.990773	-1.755258
H	-1.881579	1.993912	-0.363182
H	0.598597	-1.509030	2.510830
H	-0.692509	-0.504698	1.895195
H	1.238725	-3.442268	0.621024
H	-3.526160	0.105680	-1.905764
H	2.407783	-1.518096	-3.001823
H	2.410090	-3.500898	-1.535247
H	1.393928	1.794662	-2.027321
H	2.026808	0.781441	-3.318374
H	0.296928	0.984445	-3.127440
H	-1.623081	-2.533454	2.892925
H	-0.683862	-3.565636	1.825677
H	-1.946716	-2.529858	1.162898
H	-1.486697	-1.244616	-2.483551
H	-1.958684	-2.454079	-1.298953
H	-2.967919	-2.159768	-2.719165
H	-4.912288	-0.509204	0.048682
H	-4.020156	-2.021772	0.226304
H	-4.998095	-1.741170	-1.212199
H	2.404947	1.299740	0.421599
H	1.722431	0.593612	1.873602

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	1.766110
O2	C8	1.396604
O2	C11	1.419337
O3	C13	1.203484
N4	C5	1.423562
N4	C13	1.372950
N4	C8	1.444479
C5	C7	1.402045
C5	C6	1.398428
C6	C10	1.393462
C6	C9	1.507578
C7	C12	1.387991
C7	C15	1.501340
C8	H21	1.090771
C8	H20	1.096634
C9	H22	1.095098
C9	C16	1.524915
C9	H23	1.087730
C10	H24	1.083005
C10	C14	1.381842
C11	H25	1.100082
C11	C18	1.516202
C11	C17	1.522476
C12	C14	1.385416
C12	H26	1.083005
C13	C19	1.527744
C14	H27	1.082122
C15	H28	1.089783
C15	H30	1.092373
C15	H29	1.088773
C16	H32	1.089914
C16	H33	1.088235
C16	H31	1.089664
C17	H34	1.091001
C17	H36	1.090920
C17	H35	1.090773
C18	H38	1.091073
C18	H39	1.089994
C18	H37	1.089458
C19	H40	1.090200
C19	H41	1.089781

Total SCF energy

	Value	Units
Total Energy	-1250.34399763	Eh
Nuclear Repulsion	1699.61629730	Eh
Electronic Energy	-2949.96029493	Eh
One Electron Energy	-5086.35586211	Eh
Two Electron Energy	2136.39556717	Eh
Potential Energy	-2496.44076916	Eh
Kinetic Energy	1246.09677153	Eh
Virial Ratio	2.00340842
Dispersion correction	-0.024492824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.48283	19.37178	-0.11106
y	-23.24622	21.49367	-1.75256
z	-13.80073	12.38365	-1.41708
μ [Debye]			5.73562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34399763	Eh
Final Single Point Energy	-1250.36849046
Nuclear Repulsion	1699.6162973	Eh
Dispersion correction	-0.024492824	Eh

Report data

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