benzofenap_CONF224_water

Title:	benzofenap_CONF224_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377283
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_CONF224_water
Cl	0.582351	2.870946	-1.915036
Cl	-4.300810	0.560183	-1.920256
O	1.736455	-0.390099	-1.383667
O	0.710191	2.396853	1.996026
O	2.073124	-1.957319	0.815450
N	3.742182	0.361615	-0.634422
N	4.330831	1.202776	0.239469
C	2.088395	1.301188	0.465313
C	2.415188	0.378502	-0.534798
C	3.359867	1.761509	0.916268
C	0.815379	1.776297	0.947697
C	-0.434293	1.504279	0.174712
C	3.664511	2.759332	1.973292
C	0.685539	-1.246028	-0.968541
C	4.527879	-0.497088	-1.490191
C	-0.644779	1.933379	-1.129966
C	-1.825185	1.678500	-1.834660
C	-1.461513	0.829428	0.825679
C	0.951264	-1.935091	0.352527
C	-0.198497	-2.545214	1.046313
C	-2.802290	0.957333	-1.146814
C	-2.638206	0.540930	0.165658
C	-1.995399	2.169577	-3.236962
C	-1.422044	-2.756786	0.412847
C	-0.066018	-2.899734	2.391200
C	-2.365797	-3.642563	2.454932
C	-2.485842	-3.307300	1.108477
C	-1.136490	-3.430855	3.082861
C	-3.523972	-4.196778	3.224161
H	3.360235	2.406730	2.958845
H	4.735424	2.953340	2.001103
H	3.153145	3.705393	1.795041
H	-0.263227	-0.713888	-0.954080
H	0.605298	-2.012260	-1.744639
H	4.361614	-0.268302	-2.541017
H	5.574678	-0.330876	-1.258108
H	4.289690	-1.543490	-1.308260
H	-1.327076	0.493496	1.845247
H	-3.420781	-0.009824	0.668389
H	-2.943281	1.862381	-3.667309
H	-1.953376	3.258453	-3.276331
H	-1.202624	1.790749	-3.882184
H	-1.563403	-2.504671	-0.630267
H	0.872186	-2.742132	2.906751
H	-3.426153	-3.471433	0.597273
H	-1.020557	-3.684365	4.129564
H	-3.236374	-5.085075	3.787863
H	-3.892226	-3.466444	3.947515
H	-4.352671	-4.461446	2.569674

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	1.732401
Cl2	C21	1.732485
O3	C14	1.417522
O3	C9	1.331167
O4	C11	1.222762
O5	C19	1.213821
N6	C9	1.330836
N6	N7	1.348238
N6	C15	1.444656
N7	C10	1.308820
C8	C11	1.441871
C8	C9	1.399416
C8	C10	1.425446
C10	C13	1.485180
C11	C12	1.494383
C12	C18	1.390814
C12	C16	1.389466
C13	H30	1.090058
C13	H31	1.088700
C13	H32	1.090092
C14	H33	1.087906
C14	C19	1.513485
C14	H34	1.093562
C15	H35	1.088220
C15	H36	1.085024
C15	H37	1.088481
C16	C17	1.398183
C17	C21	1.395689
C17	C23	1.495520
C18	H38	1.081870
C18	C22	1.379661
C19	C20	1.474971
C20	C25	1.397124
C20	C24	1.393954
C21	C22	1.386686
C22	H39	1.080968
C23	H41	1.090398
C23	H42	1.090098
C23	H40	1.085379
C24	H43	1.082419
C24	C27	1.385147
C25	H44	1.082062
C25	C28	1.380723
C26	C27	1.392750
C26	C28	1.396535
C26	C29	1.496742
C27	H45	1.082799
C28	H46	1.083187
C29	H49	1.088643
C29	H47	1.090662
C29	H48	1.091897

Solvation input


CPCM Dielectric	-0.04517925Eh
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	-2106.08190696	Eh
Nuclear Repulsion	3202.32082288	Eh
Electronic Energy	-5308.40272985	Eh
One Electron Energy	-9255.61266047	Eh
Two Electron Energy	3947.20993063	Eh
Potential Energy	-4205.80078011	Eh
Kinetic Energy	2099.71887315	Eh
Virial Ratio	2.00303042
Dispersion correction	-0.031595793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.63179	-6.14952	-2.51773
y	-18.45936	15.76320	-2.69615
z	12.62624	-14.15350	-1.52727
μ [Debye]			10.14835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08190696	Eh
Final Single Point Energy	-2106.11350276
CPCM Dielectric	-0.04517925	Eh
Nuclear Repulsion	3202.32082288	Eh
Dispersion correction	-0.031595793	Eh

Report data

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