propisochlor_CONF177_gas

Title:	propisochlor_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366252
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_CONF177_gas
Cl	2.351471	2.453950	0.812359
O	-2.297638	-0.337120	-0.379156
O	-1.147260	2.307562	1.015619
N	-0.203131	0.610998	-0.150272
C	0.825887	-0.366300	-0.285227
C	0.903515	-1.443197	0.602389
C	1.736762	-0.224884	-1.341181
C	-1.361347	0.500908	-0.990828
C	-0.084504	-1.674308	1.716833
C	1.943646	-2.355691	0.439523
C	-3.512788	-0.477807	-1.089016
C	2.744901	-1.168739	-1.479137
C	-0.215216	1.559933	0.838178
C	2.856650	-2.223746	-0.588566
C	1.632301	0.905351	-2.321662
C	-0.920064	-2.931220	1.490741
C	-4.222383	-1.690481	-0.517626
C	-4.380540	0.770660	-0.987567
C	1.025807	1.664775	1.711263
H	-1.048835	0.083509	-1.956587
H	-1.759385	1.503733	-1.165687
H	0.460736	-1.767121	2.660814
H	-0.762153	-0.830524	1.830396
H	2.031865	-3.184533	1.131896
H	-3.294848	-0.671835	-2.151796
H	3.459402	-1.066255	-2.286380
H	3.658621	-2.941830	-0.698027
H	0.845430	0.725377	-3.057811
H	1.414135	1.853907	-1.835078
H	2.563250	1.021984	-2.874183
H	-1.487380	-2.845916	0.566224
H	-1.626806	-3.074745	2.308172
H	-0.300056	-3.825529	1.426435
H	-5.159788	-1.866185	-1.044988
H	-3.611551	-2.588050	-0.610505
H	-4.452547	-1.542263	0.538319
H	-5.328403	0.612881	-1.502797
H	-3.914564	1.647872	-1.436380
H	-4.593307	1.005632	0.055542
H	1.396356	0.704339	2.060648
H	0.783311	2.293808	2.563123

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	1.785556
O2	C11	1.414314
O2	C8	1.397524
O3	C13	1.207949
N4	C13	1.370276
N4	C5	1.425553
N4	C8	1.435311
C5	C7	1.401688
C5	C6	1.397711
C6	C10	1.393213
C6	C9	1.507176
C7	C15	1.499895
C7	C12	1.387890
C8	H21	1.093009
C8	H20	1.097532
C9	H22	1.094075
C9	H23	1.088153
C9	C16	1.526141
C10	H24	1.083578
C10	C14	1.381287
C11	C18	1.523796
C11	C17	1.516770
C11	H25	1.102110
C12	C14	1.385151
C12	H26	1.082892
C13	C19	1.520989
C14	H27	1.082028
C15	H30	1.088829
C15	H29	1.088172
C15	H28	1.092461
C16	H31	1.088051
C16	H32	1.090081
C16	H33	1.090107
C17	H35	1.089666
C17	H36	1.090855
C17	H34	1.089821
C18	H39	1.090210
C18	H38	1.089985
C18	H37	1.090321
C19	H40	1.087113
C19	H41	1.086348

Total SCF energy

	Value	Units
Total Energy	-1250.34708955	Eh
Nuclear Repulsion	1700.24464467	Eh
Electronic Energy	-2950.59173422	Eh
One Electron Energy	-5087.98200746	Eh
Two Electron Energy	2137.39027324	Eh
Potential Energy	-2496.45217587	Eh
Kinetic Energy	1246.10508632	Eh
Virial Ratio	2.00340421
Dispersion correction	-0.023151317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.12027	22.14412	0.02385
y	-17.25461	16.14508	-1.10953
z	-6.06521	5.52033	-0.54487
μ [Debye]			3.14249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34708955	Eh
Final Single Point Energy	-1250.37024086
Nuclear Repulsion	1700.24464467	Eh
Dispersion correction	-0.023151317	Eh

Report data

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