Halofenozide_CONF7_gas

Title:	Halofenozide_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344521
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H19ClN2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Halofenozide_CONF7_gas
Cl	5.754214	0.394311	-0.344452
O	-3.851932	-0.828285	0.565325
O	-0.560361	1.367043	1.623692
N	-2.283981	0.536973	-0.367600
N	-0.932882	0.680436	-0.502510
C	-3.178102	1.711119	-0.590959
C	-2.366406	2.833504	-1.235134
C	-4.295988	1.311495	-1.557436
C	-3.759023	2.218319	0.729965
C	-2.718127	-0.636296	0.201133
C	-1.675461	-1.713398	0.295444
C	-0.131031	0.993482	0.558039
C	1.325599	0.840610	0.284529
C	-1.096849	-2.024993	1.517865
C	-1.338057	-2.449027	-0.835540
C	-0.166425	-3.050334	1.601436
C	-0.420001	-3.484481	-0.745466
C	1.827804	-0.246811	-0.422405
C	2.209233	1.772461	0.819108
C	0.173417	-3.781700	0.473252
C	3.192327	-0.392083	-0.613858
C	3.571450	1.647249	0.617431
C	4.054830	0.563097	-0.100958
H	-3.041380	3.662974	-1.445511
H	-1.582307	3.213405	-0.581251
H	-1.917347	2.536389	-2.184125
H	-4.940594	0.539660	-1.145462
H	-3.886875	0.954162	-2.504076
H	-4.917327	2.181397	-1.773973
H	-2.965211	2.469674	1.431033
H	-4.349176	3.117449	0.544288
H	-4.410629	1.484215	1.196362
H	-0.523863	0.441694	-1.391269
H	-1.360130	-1.456056	2.399496
H	-1.804172	-2.223734	-1.787528
H	0.290772	-3.280511	2.554149
H	-0.172033	-4.062359	-1.626228
H	1.163834	-1.020815	-0.788988
H	1.826270	2.602290	1.397476
H	0.893405	-4.586109	0.544194
H	3.581636	-1.247091	-1.147939
H	4.255741	2.380433	1.021163

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	C23	1.725017
O2	C10	1.206238
O3	C12	1.208093
N4	N5	1.365376
N4	C10	1.374227
N4	C6	1.492635
N5	C12	1.365916
N5	H33	1.007068
C6	C8	1.530832
C6	C7	1.527599
C6	C9	1.529562
C7	H25	1.089357
C7	H24	1.089894
C7	H26	1.091107
C8	H29	1.090724
C8	H28	1.091415
C8	H27	1.086724
C9	H30	1.088491
C9	H31	1.091417
C9	H32	1.086750
C10	C11	1.502064
C11	C14	1.387875
C11	C15	1.390725
C12	C13	1.489949
C13	C19	1.391018
C13	C18	1.390845
C14	H34	1.081795
C14	C16	1.387082
C15	H35	1.083652
C15	C17	1.386761
C16	H36	1.081514
C16	C20	1.386791
C17	H37	1.082207
C17	C20	1.387717
C18	H38	1.083661
C18	C21	1.385526
C19	C22	1.382746
C19	H39	1.081567
C20	H40	1.081892
C21	H41	1.080668
C21	C23	1.385405
C22	H42	1.081116
C22	C23	1.387489

Total SCF energy

	Value	Units
Total Energy	-1417.60445702	Eh
Nuclear Repulsion	2073.26954190	Eh
Electronic Energy	-3490.87399891	Eh
One Electron Energy	-6056.49506592	Eh
Two Electron Energy	2565.62106700	Eh
Potential Energy	-2830.42353337	Eh
Kinetic Energy	1412.81907635	Eh
Virial Ratio	2.00338711
Dispersion correction	-0.025000157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.52831	31.46545	0.93714
y	6.67986	-6.58130	0.09855
z	-5.33348	4.04909	-1.28439
μ [Debye]			4.04903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1417.60445702	Eh
Final Single Point Energy	-1417.62945717
Nuclear Repulsion	2073.2695419	Eh
Dispersion correction	-0.025000157	Eh

Report data

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