Cyclaniliprole_CONF45_water

Title:	Cyclaniliprole_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347997
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H17Br2Cl2N5O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Cyclaniliprole_CONF45_water
Br	-3.026324	2.777948	-0.719208
Br	4.502365	3.281293	-1.223967
Cl	-6.136782	-1.706637	-1.258705
Cl	0.898353	1.777857	3.337500
O	-0.097681	-1.958622	-1.856117
O	-0.080214	-0.467405	1.023829
N	-1.021497	-3.214410	-0.206281
N	-0.766613	0.710732	-0.778954
N	2.441395	0.812742	0.948422
N	3.542494	1.494564	0.662980
N	3.162762	-1.146504	1.960890
C	-0.442480	-5.566935	-0.455156
C	-0.511965	-5.940935	-1.900743
C	0.537059	-6.547734	-1.016367
C	0.044805	-4.195432	-0.061656
C	0.576354	-4.171953	1.363468
C	-0.992067	-2.179805	-1.046282
C	-2.188364	-1.272615	-0.966270
C	-2.032331	0.114727	-0.880493
C	-3.454422	-1.829692	-1.068848
C	-3.176730	0.911254	-0.893448
C	-4.567279	-1.007376	-1.105252
C	-4.444812	0.366761	-1.022986
C	0.141968	0.357746	0.154807
C	1.443175	1.043760	0.056701
C	1.943051	1.937019	-0.862755
C	2.455984	-0.046186	2.079918
C	3.248878	2.170477	-0.423756
C	1.784908	0.309509	3.242210
C	1.832538	-0.556898	4.319238
C	3.215688	-1.975846	2.995794
C	2.562055	-1.726477	4.190036
H	-1.217168	-5.970258	0.190815
H	-1.331431	-6.567766	-2.227835
H	-0.197216	-5.202901	-2.629220
H	1.560972	-6.218000	-1.147420
H	0.437739	-7.588928	-0.738320
H	0.845484	-3.899848	-0.741045
H	-0.195670	-4.464494	2.077933
H	0.929635	-3.177398	1.634640
H	1.409594	-4.866881	1.467467
H	-1.777427	-3.268210	0.462122
H	-3.570837	-2.902331	-1.148348
H	-0.531728	1.426151	-1.451974
H	-5.323256	0.996972	-1.044485
H	1.454389	2.353662	-1.728415
H	1.314446	-0.322539	5.239063
H	3.803525	-2.874774	2.864943
H	2.623127	-2.430967	5.007143

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C21	1.880832
Br2	C28	1.856200
Cl3	C22	1.725066
Cl4	C29	1.717878
O5	C17	1.226654
O6	C24	1.218786
N7	C15	1.456132
N7	H42	1.010489
N7	C17	1.332995
N8	C24	1.349825
N8	C19	1.402702
N8	H44	1.009926
N9	N10	1.326189
N9	C27	1.420652
N9	C25	1.358300
N10	C28	1.313036
N11	C31	1.327266
N11	C27	1.313165
C12	C15	1.507750
C12	H33	1.086319
C12	C13	1.494800
C12	C14	1.495467
C13	H35	1.083716
C13	H34	1.082327
C13	C14	1.500259
C14	H37	1.082247
C14	H36	1.083650
C15	H38	1.090883
C15	C16	1.521208
C16	H40	1.089716
C16	H41	1.089968
C16	H39	1.091816
C17	C18	1.503503
C18	C20	1.386997
C18	C19	1.398721
C19	C21	1.394372
C20	C22	1.384189
C20	H43	1.081863
C21	C23	1.386104
C22	C23	1.382034
C23	H45	1.081338
C24	C25	1.474239
C25	C26	1.375931
C26	C28	1.397286
C26	H46	1.077845
C27	C29	1.388447
C29	C30	1.383083
C30	H47	1.081398
C30	C32	1.384487
C31	H48	1.082010
C31	C32	1.384065
C32	H49	1.080602

Solvation input


CPCM Dielectric	-0.05426343Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-7303.64872795	Eh
Nuclear Repulsion	4775.38315154	Eh
Electronic Energy	-12079.03187948	Eh
One Electron Energy	-19630.59466237	Eh
Two Electron Energy	7551.56278289	Eh
Potential Energy	-14593.57142570	Eh
Kinetic Energy	7289.92269775	Eh
Virial Ratio	2.00188288
Dispersion correction	-0.031596817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.34345	4.17967	-2.16377
y	-107.84244	106.28495	-1.55748
z	21.20851	-19.52807	1.68043
μ [Debye]			8.01031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-7303.64872795	Eh
Final Single Point Energy	-7303.68032476
CPCM Dielectric	-0.05426343	Eh
Nuclear Repulsion	4775.38315154	Eh
Dispersion correction	-0.031596817	Eh

Report data

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