benzofenap_CONF150_water

Title:	benzofenap_CONF150_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377301
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_CONF150_water
Cl	0.115651	1.198479	-2.491811
Cl	-4.277987	0.187082	0.462368
O	1.775486	-0.777150	-0.484742
O	1.389311	3.446038	0.544347
O	1.156604	-0.927781	2.682270
N	3.863772	0.060552	-1.096304
N	4.543025	1.220715	-1.157320
C	2.472467	1.590477	-0.357897
C	2.630344	0.233600	-0.618502
C	3.727658	2.150942	-0.720304
C	1.314279	2.298562	0.129695
C	-0.028963	1.635571	0.167720
C	4.153992	3.572196	-0.677025
C	2.013528	-1.680247	0.609679
C	4.502668	-1.180708	-1.466348
C	-0.678052	1.131089	-0.952500
C	-1.982692	0.629204	-0.918323
C	-0.716829	1.651346	1.376289
C	0.905346	-1.495291	1.636525
C	-0.436744	-2.026331	1.337806
C	-2.628170	0.689269	0.315726
C	-2.008853	1.175410	1.456952
C	-2.624766	0.083975	-2.154124
C	-0.768258	-2.560280	0.092706
C	-1.414172	-2.005883	2.338702
C	-3.010003	-3.049680	0.855534
C	-2.040989	-3.055916	-0.142744
C	-2.672958	-2.516710	2.102062
C	-4.385763	-3.580032	0.606558
H	4.202832	3.944231	0.346416
H	5.141175	3.681666	-1.122631
H	3.462391	4.214407	-1.222249
H	2.030272	-2.695628	0.214100
H	2.972408	-1.480538	1.089881
H	5.027341	-1.621651	-0.620161
H	3.762607	-1.885065	-1.836531
H	5.215309	-0.978592	-2.260306
H	-0.237688	2.044186	2.263160
H	-2.537721	1.194855	2.399329
H	-2.832018	0.878447	-2.873121
H	-1.972423	-0.636456	-2.646373
H	-3.563012	-0.418019	-1.939084
H	-0.048134	-2.599235	-0.713432
H	-1.181139	-1.599512	3.314077
H	-2.279485	-3.462863	-1.117486
H	-3.411433	-2.505266	2.894425
H	-4.440434	-4.141796	-0.324512
H	-4.714272	-4.229853	1.418012
H	-5.105858	-2.761972	0.543308

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	1.733201
Cl2	C21	1.730778
O3	C9	1.330522
O3	C14	1.438751
O4	C11	1.222402
O5	C19	1.216051
N6	C9	1.334011
N6	C15	1.444246
N6	N7	1.345766
N7	C10	1.311918
C8	C9	1.390667
C8	C11	1.442404
C8	C10	1.421606
C10	C13	1.484452
C11	C12	1.498433
C12	C18	1.390700
C12	C16	1.389500
C13	H30	1.090058
C13	H31	1.088613
C13	H32	1.089962
C14	H34	1.090838
C14	H33	1.089845
C14	C19	1.522067
C15	H37	1.085853
C15	H35	1.088919
C15	H36	1.086667
C16	C17	1.398264
C17	C21	1.393961
C17	C23	1.495573
C18	H38	1.081869
C18	C22	1.379256
C19	C20	1.473921
C20	C25	1.399134
C20	C24	1.394732
C21	C22	1.386464
C22	H39	1.080812
C23	H41	1.089441
C23	H40	1.091373
C23	H42	1.085608
C24	C27	1.385978
C24	H43	1.081644
C25	H44	1.082034
C25	C28	1.378943
C26	C28	1.396957
C26	C29	1.495319
C26	C27	1.391253
C27	H45	1.082870
C28	H46	1.083197
C29	H49	1.091677
C29	H47	1.088788
C29	H48	1.090249

Solvation input


CPCM Dielectric	-0.04581843Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.08101281	Eh
Nuclear Repulsion	3288.42802238	Eh
Electronic Energy	-5394.50903519	Eh
One Electron Energy	-9428.42624920	Eh
Two Electron Energy	4033.91721401	Eh
Potential Energy	-4205.81286840	Eh
Kinetic Energy	2099.73185559	Eh
Virial Ratio	2.00302379
Dispersion correction	-0.035374652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.41934	-6.30504	-0.88571
y	-16.10283	12.13175	-3.97108
z	0.75383	-1.82975	-1.07592
μ [Debye]			10.69718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08101281	Eh
Final Single Point Energy	-2106.11638746
CPCM Dielectric	-0.04581843	Eh
Nuclear Repulsion	3288.42802238	Eh
Dispersion correction	-0.035374652	Eh

Report data

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