propisochlor_CONF54_gas

Title:	propisochlor_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366236
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_CONF54_gas
Cl	2.163345	2.443694	1.141349
O	-2.365307	-0.293722	-1.146214
O	-1.113033	2.090047	0.856245
N	-0.216887	0.355948	-0.290948
C	0.834800	-0.597013	-0.444595
C	0.730626	-1.852567	0.167726
C	1.937762	-0.265031	-1.239068
C	-1.217305	0.454507	-1.348711
C	-0.477086	-2.276938	0.962142
C	1.787803	-2.743861	0.024398
C	-3.484648	0.337975	-0.527363
C	2.973293	-1.187413	-1.354563
C	-0.230208	1.272290	0.721126
C	2.907128	-2.413713	-0.720538
C	2.022350	1.019371	-2.012315
C	-0.442494	-1.869440	2.433212
C	-4.701253	0.072643	-1.397507
C	-3.681773	-0.188886	0.884070
C	0.944027	1.260244	1.691136
H	-0.744229	0.067863	-2.252356
H	-1.447058	1.513470	-1.501769
H	-1.383984	-1.896067	0.495694
H	-0.544281	-3.365694	0.907352
H	1.723393	-3.716910	0.496321
H	-3.311018	1.418179	-0.473786
H	3.838916	-0.936104	-1.955306
H	3.721333	-3.119668	-0.819060
H	1.735444	0.852545	-3.053104
H	1.385585	1.806034	-1.617826
H	3.042082	1.401738	-2.017148
H	-1.268213	-2.330971	2.974898
H	-0.544936	-0.792570	2.565762
H	0.485711	-2.179931	2.914444
H	-4.568885	0.481538	-2.399428
H	-4.888958	-0.998115	-1.491188
H	-5.589975	0.531482	-0.963142
H	-3.854163	-1.266803	0.878441
H	-4.548321	0.285067	1.346680
H	-2.820590	0.021776	1.516323
H	1.443914	0.301052	1.785909
H	0.586712	1.586987	2.664752

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	1.785933
O2	C8	1.385193
O2	C11	1.426514
O3	C13	1.210935
N4	C13	1.365340
N4	C5	1.427511
N4	C8	1.459251
C5	C6	1.400787
C5	C7	1.399259
C6	C10	1.390169
C6	C9	1.506571
C7	C12	1.391565
C7	C15	1.501584
C8	H20	1.090811
C8	H21	1.094356
C9	C16	1.526859
C9	H23	1.092203
C9	H22	1.088623
C10	H24	1.083367
C10	C14	1.384491
C11	H25	1.095381
C11	C17	1.519105
C11	C18	1.519402
C12	H26	1.083214
C12	C14	1.382092
C13	C19	1.523119
C14	H27	1.082132
C15	H30	1.089074
C15	H29	1.086246
C15	H28	1.092423
C16	H33	1.090667
C16	H32	1.089822
C16	H31	1.090067
C17	H36	1.090428
C17	H34	1.090212
C17	H35	1.091115
C18	H37	1.091630
C18	H39	1.088925
C18	H38	1.090663
C19	H40	1.085780
C19	H41	1.087365

Total SCF energy

	Value	Units
Total Energy	-1250.34608428	Eh
Nuclear Repulsion	1710.25856587	Eh
Electronic Energy	-2960.60465015	Eh
One Electron Energy	-5107.89756357	Eh
Two Electron Energy	2147.29291342	Eh
Potential Energy	-2496.43631786	Eh
Kinetic Energy	1246.09023357	Eh
Virial Ratio	2.00341536
Dispersion correction	-0.024850923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.36498	19.62450	0.25952
y	-13.09136	12.11883	-0.97253
z	-1.93049	1.71347	-0.21702
μ [Debye]			2.61727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34608428	Eh
Final Single Point Energy	-1250.37093521
Nuclear Repulsion	1710.25856587	Eh
Dispersion correction	-0.024850923	Eh

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