benzofenap_CONF22_gas

Title:	benzofenap_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377436
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
benzofenap_CONF22_gas
Cl	-0.942997	-0.052327	-0.785968
Cl	-3.723809	4.525434	-0.009203
O	3.226751	-1.232156	1.050226
O	0.854117	0.380102	2.417702
O	2.102042	-2.391944	-1.080395
N	3.847774	0.243671	-0.579065
N	3.484367	1.384214	-1.190826
C	1.978755	0.850940	0.402003
C	2.988608	-0.113699	0.371452
C	2.360039	1.755816	-0.634879
C	0.886774	0.951642	1.345040
C	-0.265127	1.842995	0.978676
C	1.699982	3.007111	-1.101794
C	2.141032	-2.103284	1.271981
C	4.984658	-0.508509	-1.044731
C	-1.183482	1.472271	0.004245
C	-2.279270	2.267349	-0.337000
C	-0.459298	3.027983	1.668933
C	1.534252	-2.593305	-0.034875
C	0.252565	-3.335955	0.029190
C	-2.404639	3.469227	0.361749
C	-1.521003	3.854370	1.354456
C	-3.284806	1.888909	-1.380351
C	-0.478097	-3.484033	1.205323
C	-0.254006	-3.892426	-1.146151
C	-2.184222	-4.734938	0.037977
C	-1.678137	-4.175465	1.205648
C	-1.451230	-4.579285	-1.138864
C	-3.472416	-5.501851	0.041999
H	2.323488	3.474091	-1.861860
H	0.720858	2.811754	-1.539104
H	1.553757	3.722968	-0.293250
H	2.548972	-2.963089	1.810340
H	1.398853	-1.636521	1.919761
H	4.664142	-1.464454	-1.454926
H	5.462652	0.078748	-1.822081
H	5.696940	-0.682987	-0.240527
H	0.233996	3.312299	2.449475
H	-1.668393	4.787791	1.878883
H	-3.067565	0.925523	-1.829555
H	-4.286532	1.842492	-0.952239
H	-3.312447	2.632944	-2.177225
H	-0.136034	-3.049369	2.135008
H	0.299837	-3.775710	-2.068169
H	-2.234934	-4.272313	2.129477
H	-1.829463	-5.000187	-2.062878
H	-3.283983	-6.577406	0.053705
H	-4.078270	-5.267587	0.916160
H	-4.068584	-5.288818	-0.845312

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	C16	1.733975
Cl2	C21	1.730141
O3	C9	1.329809
O3	C14	1.409548
O4	C11	1.215865
O5	C19	1.206666
N6	N7	1.344304
N6	C15	1.440529
N6	C9	1.330174
N7	C10	1.308158
C8	C11	1.446334
C8	C10	1.428041
C8	C9	1.396877
C10	C13	1.489773
C11	C12	1.501868
C12	C16	1.389362
C12	C18	1.385046
C13	H30	1.088361
C13	H31	1.089995
C13	H32	1.089760
C14	H33	1.093394
C14	H34	1.090099
C14	C19	1.521899
C15	H36	1.085183
C15	H35	1.088495
C15	H37	1.088362
C16	C17	1.396191
C17	C23	1.497632
C17	C21	1.395879
C18	C22	1.381676
C18	H38	1.082006
C19	C20	1.482685
C20	C25	1.395600
C20	C24	1.392510
C21	C22	1.383696
C22	H39	1.080751
C23	H40	1.084938
C23	H42	1.090578
C23	H41	1.090362
C24	H43	1.081783
C24	C27	1.384982
C25	C28	1.380280
C25	H44	1.081888
C26	C29	1.499205
C26	C28	1.395156
C26	C27	1.390175
C27	H45	1.082988
C28	H46	1.083522
C29	H48	1.089080
C29	H47	1.091999
C29	H49	1.090009

Total SCF energy

	Value	Units
Total Energy	-2106.06830485	Eh
Nuclear Repulsion	3145.12714566	Eh
Electronic Energy	-5251.19545051	Eh
One Electron Energy	-9141.53980766	Eh
Two Electron Energy	3890.34435715	Eh
Potential Energy	-4205.84699691	Eh
Kinetic Energy	2099.77869206	Eh
Virial Ratio	2.00299537
Dispersion correction	-0.029607704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.22338	-3.97250	-0.74912
y	-20.86722	19.84683	-1.02038
z	-3.37941	3.48367	0.10427
μ [Debye]			3.22842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06830485	Eh
Final Single Point Energy	-2106.09791256
Nuclear Repulsion	3145.12714566	Eh
Dispersion correction	-0.029607704	Eh

Report data

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