benzofenap_CONF25_gas

Title:	benzofenap_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377435
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_CONF25_gas
Cl	-0.915284	1.666490	-3.191743
Cl	-3.773140	3.827906	0.854958
O	3.365371	-1.432582	-0.084029
O	0.472343	-0.661761	-1.607087
O	1.544765	-1.335178	1.867922
N	4.160636	0.665702	0.157761
N	3.853761	1.971411	0.037668
C	2.074449	0.699903	-0.527847
C	3.142831	-0.128545	-0.178683
C	2.607774	2.013095	-0.352598
C	0.745155	0.346854	-0.988509
C	-0.356841	1.282580	-0.591097
C	1.958725	3.327243	-0.621830
C	2.311120	-2.360963	-0.122927
C	5.448435	0.256553	0.654513
C	-1.220569	1.871762	-1.502633
C	-2.295887	2.677525	-1.118264
C	-0.571685	1.498722	0.763750
C	1.306434	-2.138027	0.997850
C	0.064583	-2.944904	0.987757
C	-2.473850	2.852717	0.253966
C	-1.630794	2.273754	1.190248
C	-3.183732	3.300953	-2.150466
C	-0.288455	-3.777576	-0.072808
C	-0.793710	-2.858812	2.082469
C	-2.328669	-4.414199	1.053196
C	-1.466043	-4.501328	-0.036197
C	-1.968987	-3.584793	2.112758
C	-3.624286	-5.167734	1.063717
H	1.489751	3.350326	-1.605710
H	1.186789	3.560703	0.111533
H	2.710374	4.113411	-0.583483
H	1.823437	-2.353680	-1.097347
H	2.777873	-3.339512	0.017182
H	5.977016	-0.358694	-0.072169
H	6.022021	1.158764	0.840075
H	5.349230	-0.302298	1.584257
H	0.096362	1.047286	1.486265
H	-1.803366	2.434184	2.244925
H	-2.618091	3.976992	-2.792365
H	-3.620659	2.538801	-2.795723
H	-3.994722	3.865866	-1.702277
H	0.339051	-3.860714	-0.949727
H	-0.531367	-2.217188	2.912727
H	-1.724935	-5.136909	-0.874174
H	-2.622630	-3.503820	2.972567
H	-4.035344	-5.249909	2.068779
H	-4.368885	-4.661584	0.446296
H	-3.506479	-6.175610	0.665991

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	1.728707
Cl2	C21	1.732149
O3	C14	1.405293
O3	C9	1.326271
O4	C11	1.214236
O5	C19	1.207640
N6	C15	1.439650
N6	N7	1.346652
N6	C9	1.334148
N7	C10	1.306342
C8	C10	1.428153
C8	C11	1.450474
C8	C9	1.396310
C10	C13	1.490213
C11	C12	1.499305
C12	C18	1.388699
C12	C16	1.387105
C13	H32	1.088351
C13	H30	1.090179
C13	H31	1.090050
C14	H33	1.089671
C14	H34	1.093182
C14	C19	1.521590
C15	H36	1.085089
C15	H35	1.089033
C15	H37	1.089303
C16	C17	1.397606
C17	C21	1.394768
C17	C23	1.497455
C18	C22	1.379959
C18	H38	1.082640
C19	C20	1.480995
C20	C24	1.393835
C20	C25	1.393726
C21	C22	1.386566
C22	H39	1.080677
C23	H40	1.090419
C23	H42	1.085221
C23	H41	1.090017
C24	H43	1.081509
C24	C27	1.382704
C25	C28	1.381753
C25	H44	1.081588
C26	C29	1.498849
C26	C27	1.392297
C26	C28	1.392823
C27	H45	1.083141
C28	H46	1.083087
C29	H47	1.088977
C29	H48	1.091707
C29	H49	1.089898

Total SCF energy

	Value	Units
Total Energy	-2106.06701723	Eh
Nuclear Repulsion	3108.04148501	Eh
Electronic Energy	-5214.10850225	Eh
One Electron Energy	-9067.53485236	Eh
Two Electron Energy	3853.42635011	Eh
Potential Energy	-4205.84930406	Eh
Kinetic Energy	2099.78228682	Eh
Virial Ratio	2.00299304
Dispersion correction	-0.028454929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.40721	-5.68254	-0.27533
y	-19.77699	18.40156	-1.37543
z	7.32085	-7.04795	0.27291
μ [Debye]			3.63226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06701723	Eh
Final Single Point Energy	-2106.09547216
Nuclear Repulsion	3108.04148501	Eh
Dispersion correction	-0.028454929	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License