benzofenap_CONF82_octanol

Title:	benzofenap_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377320
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_CONF82_octanol
Cl	-0.574174	1.876540	-3.013108
Cl	-3.898154	4.043711	0.672025
O	3.234289	-1.573890	-0.331053
O	0.184602	-0.796432	-1.201528
O	1.615345	-1.601422	1.794615
N	4.049165	0.476687	0.078005
N	3.741590	1.788676	0.139045
C	1.899613	0.591102	-0.376005
C	2.997063	-0.277024	-0.232254
C	2.461998	1.878852	-0.109610
C	0.541288	0.266062	-0.718096
C	-0.520387	1.277534	-0.401190
C	1.819932	3.222080	-0.125070
C	2.237201	-2.573241	-0.266908
C	5.393658	0.021046	0.338605
C	-1.152961	2.018580	-1.385112
C	-2.200659	2.904356	-1.121212
C	-0.944339	1.410836	0.912927
C	1.335515	-2.413809	0.939260
C	0.141890	-3.279639	1.041417
C	-2.597674	2.991358	0.213685
C	-1.985543	2.263449	1.223578
C	-2.825733	3.692546	-2.228051
C	-0.161159	-4.257866	0.092799
C	-0.710417	-3.119828	2.134320
C	-2.144590	-4.888620	1.324701
C	-1.285727	-5.050140	0.237943
C	-1.836170	-3.911011	2.269719
C	-3.374872	-5.731089	1.453638
H	1.340386	3.434372	-1.080926
H	1.064430	3.328135	0.653208
H	2.579737	3.984970	0.041274
H	1.672005	-2.616169	-1.195631
H	2.785810	-3.513705	-0.170496
H	5.401109	-0.740642	1.116431
H	5.857022	-0.381762	-0.561111
H	5.971403	0.874521	0.679611
H	-0.457635	0.844459	1.697143
H	-2.318842	2.361780	2.247445
H	-3.639129	4.321030	-1.878479
H	-2.091038	4.342090	-2.706081
H	-3.226657	3.034615	-2.999909
H	0.474058	-4.418085	-0.768770
H	-0.494995	-2.369399	2.883747
H	-1.502457	-5.806145	-0.507181
H	-2.487036	-3.768102	3.123745
H	-4.137528	-5.413710	0.739087
H	-3.163355	-6.780940	1.248214
H	-3.809644	-5.661215	2.449894

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	1.733650
Cl2	C21	1.734581
O3	C9	1.322081
O3	C14	1.413153
O4	C11	1.220584
O5	C19	1.212398
N6	C9	1.330887
N6	C15	1.443323
N6	N7	1.348942
N7	C10	1.306643
C8	C9	1.406664
C8	C10	1.430225
C8	C11	1.437958
C10	C13	1.488875
C11	C12	1.500220
C12	C18	1.387230
C12	C16	1.384703
C13	H32	1.089484
C13	H30	1.090272
C13	H31	1.089838
C14	H34	1.093041
C14	H33	1.088033
C14	C19	1.514364
C15	H37	1.085585
C15	H35	1.088686
C15	H36	1.089243
C16	C17	1.397109
C17	C21	1.395400
C17	C23	1.495678
C18	H38	1.082894
C18	C22	1.381144
C19	C20	1.478120
C20	C24	1.395938
C20	C25	1.395136
C21	C22	1.387242
C22	H39	1.081231
C23	H41	1.090961
C23	H40	1.085728
C23	H42	1.090586
C24	H43	1.082346
C24	C27	1.383264
C25	C28	1.382615
C25	H44	1.082216
C26	C29	1.496654
C26	C27	1.394553
C26	C28	1.394239
C27	H45	1.083386
C28	H46	1.083240
C29	H49	1.089236
C29	H47	1.092226
C29	H48	1.090470

Solvation input


CPCM Dielectric	-0.03262544Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.09451853	Eh
Nuclear Repulsion	3085.29478777	Eh
Electronic Energy	-5191.38930630	Eh
One Electron Energy	-9023.37647702	Eh
Two Electron Energy	3831.98717072	Eh
Potential Energy	-4205.80739018	Eh
Kinetic Energy	2099.71287165	Eh
Virial Ratio	2.00303930
Dispersion correction	-0.028106334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.10057	-6.24680	-0.14622
y	-22.28549	20.42501	-1.86048
z	8.14900	-7.95730	0.19171
μ [Debye]			4.76851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09451853	Eh
Final Single Point Energy	-2106.12262486
CPCM Dielectric	-0.03262544	Eh
Nuclear Repulsion	3085.29478777	Eh
Dispersion correction	-0.028106334	Eh

Report data

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