benzofenap_CONF238_water

Title:	benzofenap_CONF238_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377279
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_CONF238_water
Cl	0.469273	2.527748	-2.322260
Cl	-4.229297	0.017685	-1.371574
O	1.901945	-0.540420	-1.296728
O	0.965125	2.944929	1.465104
O	1.853024	-1.574856	1.230105
N	3.900436	0.270596	-0.641705
N	4.512408	1.255055	0.044948
C	2.272365	1.466805	0.221488
C	2.572818	0.346965	-0.568150
C	3.558410	1.972153	0.579369
C	1.021828	2.055017	0.627664
C	-0.273422	1.560441	0.066649
C	3.897315	3.153244	1.414012
C	0.780114	-1.285378	-0.862841
C	4.666436	-0.747393	-1.321900
C	-0.642743	1.719305	-1.265125
C	-1.866498	1.267076	-1.762510
C	-1.169017	0.975937	0.951295
C	0.839037	-1.724750	0.580720
C	-0.387379	-2.315189	1.153596
C	-2.708342	0.644455	-0.835784
C	-2.386686	0.503720	0.501840
C	-2.284915	1.409420	-3.191015
C	-1.460021	-2.723539	0.359555
C	-0.494915	-2.427629	2.539499
C	-2.723852	-3.338138	2.326483
C	-2.606756	-3.232791	0.941089
C	-1.650523	-2.923023	3.114385
C	-3.960914	-3.903727	2.948583
H	3.547639	3.037476	2.439058
H	4.977309	3.286536	1.439494
H	3.452981	4.066852	1.020691
H	-0.144366	-0.748405	-1.067678
H	0.764596	-2.176923	-1.495301
H	4.536949	-0.688868	-2.400651
H	5.713109	-0.586822	-1.086275
H	4.378127	-1.738554	-0.978102
H	-0.902448	0.860292	1.993521
H	-3.071844	0.023665	1.186390
H	-3.199271	1.997490	-3.271415
H	-1.527690	1.892154	-3.799655
H	-2.488960	0.433473	-3.631734
H	-1.417465	-2.651490	-0.719547
H	0.318361	-2.104527	3.175887
H	-3.428300	-3.546907	0.309249
H	-1.724021	-2.984271	4.193066
H	-3.914717	-4.994278	2.970685
H	-4.085192	-3.563015	3.975243
H	-4.853040	-3.632276	2.385437

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	1.734270
Cl2	C21	1.730091
O3	C9	1.329793
O3	C14	1.414823
O4	C11	1.223301
O5	C19	1.213400
N6	C9	1.331845
N6	C15	1.444203
N6	N7	1.347279
N7	C10	1.307650
C8	C9	1.402798
C8	C11	1.440422
C8	C10	1.427364
C10	C13	1.485416
C11	C12	1.495666
C12	C16	1.391135
C12	C18	1.387924
C13	H30	1.089218
C13	H31	1.088487
C13	H32	1.089410
C14	C19	1.510095
C14	H33	1.088559
C14	H34	1.093206
C15	H37	1.087989
C15	H35	1.088070
C15	H36	1.084816
C16	C17	1.396238
C17	C23	1.495313
C17	C21	1.398277
C18	C22	1.381201
C18	H38	1.081974
C19	C20	1.476788
C20	C25	1.394609
C20	C24	1.395640
C21	C22	1.382934
C22	H39	1.080973
C23	H41	1.084834
C23	H40	1.090109
C23	H42	1.090110
C24	C27	1.382939
C24	H43	1.082342
C25	C28	1.382512
C25	H44	1.082036
C26	C27	1.394319
C26	C28	1.394685
C26	C29	1.495735
C27	H45	1.082971
C28	H46	1.082915
C29	H47	1.091753
C29	H48	1.088834
C29	H49	1.089361

Solvation input


CPCM Dielectric	-0.04564670Eh
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	-2106.08080718	Eh
Nuclear Repulsion	3226.70257697	Eh
Electronic Energy	-5332.78338415	Eh
One Electron Energy	-9304.37670223	Eh
Two Electron Energy	3971.59331809	Eh
Potential Energy	-4205.81185515	Eh
Kinetic Energy	2099.73104796	Eh
Virial Ratio	2.00302408
Dispersion correction	-0.032874557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.40358	-4.98603	-2.58245
y	-17.11968	13.80647	-3.31321
z	11.49988	-12.86097	-1.36109
μ [Debye]			11.22397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08080718	Eh
Final Single Point Energy	-2106.11368174
CPCM Dielectric	-0.0456467	Eh
Nuclear Repulsion	3226.70257697	Eh
Dispersion correction	-0.032874557	Eh

Report data

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