Fenhexamid_CONF2_gas

Title:	Fenhexamid_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413060
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Fenhexamid_CONF2_gas
Cl	-1.429078	-1.904320	-0.849812
Cl	-4.373764	-0.947337	-1.024351
O	1.577631	1.769139	1.235715
O	-4.797059	1.822871	-0.004593
N	0.464627	0.044137	0.268820
C	2.865346	-0.179125	0.605710
C	3.192934	-0.301022	-0.898660
C	4.014665	0.555514	1.313541
C	4.555283	-0.935767	-1.159338
C	5.379270	-0.074634	1.051378
C	5.666866	-0.181466	-0.440876
C	2.650632	-1.561107	1.241259
C	1.586267	0.659552	0.753409
C	-0.844587	0.516286	0.221339
C	-1.837593	-0.318972	-0.297865
C	-1.237311	1.782381	0.661255
C	-3.160822	0.098941	-0.380551
C	-2.552172	2.191044	0.577874
C	-3.538226	1.365495	0.055279
H	3.179539	0.700066	-1.342855
H	2.418593	-0.873527	-1.418290
H	3.818653	0.598529	2.387546
H	4.037468	1.592324	0.971451
H	4.741425	-0.951209	-2.235643
H	4.550782	-1.982409	-0.839901
H	5.445592	-1.065844	1.510607
H	6.146922	0.528992	1.540507
H	6.628436	-0.670910	-0.611126
H	5.751657	0.824799	-0.864866
H	3.579943	-2.126874	1.280200
H	2.284421	-1.471688	2.264956
H	1.941354	-2.183822	0.691236
H	0.593736	-0.878694	-0.110694
H	-0.501464	2.451985	1.072338
H	-2.830608	3.177061	0.924379
H	-5.378784	1.156799	-0.386678

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	C15	1.727674
Cl2	C17	1.726385
O3	C13	1.209908
O4	C19	1.340686
O4	H36	0.963351
N5	C13	1.368078
N5	H33	1.006140
N5	C14	1.392559
C6	C8	1.536767
C6	C12	1.536196
C6	C7	1.544442
C6	C13	1.536632
C7	H21	1.094249
C7	C9	1.525401
C7	H20	1.095293
C8	C10	1.525766
C8	H22	1.092592
C8	H23	1.092026
C9	C11	1.523409
C9	H24	1.092392
C9	H25	1.094312
C10	C11	1.523465
C10	H27	1.092200
C10	H26	1.094435
C11	H29	1.095229
C11	H28	1.092317
C12	H30	1.088682
C12	H32	1.092417
C12	H31	1.090900
C14	C15	1.397601
C14	C16	1.396694
C15	C17	1.390116
C16	H34	1.076489
C16	C18	1.379426
C17	C19	1.391596
C18	C19	1.388142
C18	H35	1.081583

Total SCF energy

	Value	Units
Total Energy	-1669.46064228	Eh
Nuclear Repulsion	1715.04121138	Eh
Electronic Energy	-3384.50185366	Eh
One Electron Energy	-5697.96790625	Eh
Two Electron Energy	2313.46605258	Eh
Potential Energy	-3334.29941806	Eh
Kinetic Energy	1664.83877578	Eh
Virial Ratio	2.00277616
Dispersion correction	-0.017765752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.40880	-51.03798	0.37082
y	2.81214	-3.63803	-0.82588
z	7.00044	-7.36583	-0.36538
μ [Debye]			2.48147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1669.46064228	Eh
Final Single Point Energy	-1669.47840804
Nuclear Repulsion	1715.04121138	Eh
Dispersion correction	-0.017765752	Eh

Report data

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