benzofenap_CONF302_water

Title:	benzofenap_CONF302_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377262
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_CONF302_water
Cl	-1.339634	0.356870	-2.432012
Cl	-3.572466	2.953182	1.745800
O	1.669724	0.254222	1.229714
O	1.221383	2.073738	-2.787206
O	1.891269	-2.374849	1.700201
N	3.846088	0.398028	0.488235
N	4.587851	0.847148	-0.544288
C	2.405052	1.212062	-0.961324
C	2.543938	0.597816	0.288099
C	3.745360	1.312848	-1.431728
C	1.229539	1.745243	-1.612149
C	0.011589	1.983302	-0.773270
C	4.235648	1.880110	-2.712855
C	0.574077	-0.572554	0.878544
C	4.501617	-0.079675	1.683577
C	-1.238197	1.457580	-1.094288
C	-2.379630	1.714452	-0.334963
C	0.127623	2.804764	0.338317
C	0.822769	-2.020087	1.248695
C	-0.279908	-2.972381	0.996276
C	-2.204480	2.565133	0.760094
C	-0.981157	3.109503	1.104878
C	-3.723682	1.127303	-0.628725
C	-1.530066	-2.562279	0.532083
C	-0.061402	-4.335170	1.217538
C	-2.316403	-4.849255	0.515889
C	-2.531440	-3.491091	0.299295
C	-1.062407	-5.254791	0.978072
C	-3.394174	-5.857020	0.268787
H	3.872478	1.310921	-3.568367
H	3.906945	2.910954	-2.846208
H	5.323930	1.866061	-2.733989
H	-0.302795	-0.189962	1.403832
H	0.362073	-0.542115	-0.191706
H	3.854034	-0.758942	2.225758
H	5.404247	-0.610334	1.396439
H	4.767952	0.752535	2.333363
H	1.090667	3.221150	0.603982
H	-0.889522	3.761695	1.961920
H	-3.711077	0.469317	-1.491182
H	-4.086394	0.549503	0.222036
H	-4.455850	1.911968	-0.822020
H	-1.751511	-1.518271	0.349662
H	0.900618	-4.679755	1.573147
H	-3.495230	-3.151737	-0.059000
H	-0.870477	-6.307331	1.147893
H	-3.699201	-6.336579	1.200525
H	-4.276816	-5.402160	-0.177442
H	-3.047209	-6.649146	-0.395789

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	1.735326
Cl2	C21	1.730198
O3	C9	1.330017
O3	C14	1.416800
O4	C11	1.220137
O5	C19	1.213015
N6	N7	1.348342
N6	C9	1.332503
N6	C15	1.444563
N7	C10	1.309281
C8	C11	1.445575
C8	C10	1.424031
C8	C9	1.399159
C10	C13	1.484404
C11	C12	1.497929
C12	C18	1.387043
C12	C16	1.393342
C13	H31	1.090169
C13	H32	1.088578
C13	H30	1.089848
C14	H34	1.091470
C14	C19	1.514665
C14	H33	1.091425
C15	H36	1.085720
C15	H35	1.083849
C15	H37	1.088912
C16	C17	1.394786
C17	C21	1.397671
C17	C23	1.495833
C18	H38	1.082316
C18	C22	1.381982
C19	C20	1.478674
C20	C25	1.397818
C20	C24	1.395190
C21	C22	1.382655
C22	H39	1.080866
C23	H40	1.084867
C23	H42	1.090473
C23	H41	1.090508
C24	H43	1.082713
C24	C27	1.385508
C25	H44	1.081979
C25	C28	1.380238
C26	C28	1.396631
C26	C27	1.392036
C26	C29	1.496075
C27	H45	1.082787
C28	H46	1.083290
C29	H49	1.090646
C29	H48	1.088611
C29	H47	1.091400

Solvation input


CPCM Dielectric	-0.04360142Eh
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	-2106.08578445	Eh
Nuclear Repulsion	3114.09168027	Eh
Electronic Energy	-5220.17746472	Eh
One Electron Energy	-9078.32868342	Eh
Two Electron Energy	3858.15121870	Eh
Potential Energy	-4205.79217453	Eh
Kinetic Energy	2099.70639008	Eh
Virial Ratio	2.00303823
Dispersion correction	-0.029142065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.62661	-7.90082	-2.27421
y	-22.20235	20.95922	-1.24314
z	2.99614	-1.19082	1.80533
μ [Debye]			8.02848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08578445	Eh
Final Single Point Energy	-2106.11492652
CPCM Dielectric	-0.04360142	Eh
Nuclear Repulsion	3114.09168027	Eh
Dispersion correction	-0.029142065	Eh

Report data

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