Benzpyrimoxan_CONF2_water

Title:	Benzpyrimoxan_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352194
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Benzpyrimoxan_CONF2_water
F	-4.807062	1.982104	0.727716
F	-4.973678	0.045594	1.644543
F	-5.884140	0.405616	-0.265367
O	2.660354	1.483943	-0.120785
O	4.643902	0.496318	0.538821
O	1.241464	-0.788649	-1.435261
N	0.837859	-2.306896	0.235132
N	2.248601	-2.393952	2.129318
C	3.461728	0.332818	-0.184509
C	4.648207	2.846274	-0.023255
C	3.319509	2.600438	-0.712716
C	5.437853	1.550524	0.003148
C	2.678308	-0.803644	0.401733
C	1.556874	-1.322131	-0.260823
C	2.969188	-1.394572	1.610019
C	0.042790	-1.199719	-2.084674
C	-1.193190	-0.699972	-1.391275
C	-2.357852	-1.458012	-1.445164
C	-1.215653	0.525287	-0.733956
C	-3.540507	0.222991	-0.205193
C	-3.527176	-1.002065	-0.862585
C	-2.379982	0.982675	-0.135897
C	1.221242	-2.792205	1.408829
C	-4.796051	0.670373	0.470125
H	3.711677	0.123164	-1.239378
H	5.210819	3.612678	-0.559061
H	4.483206	3.208252	0.994220
H	3.474706	2.414520	-1.783673
H	2.647493	3.452367	-0.615269
H	6.323510	1.628898	0.632401
H	5.767349	1.285078	-1.009781
H	0.010997	-2.283991	-2.199864
H	0.112774	-0.763816	-3.081618
H	3.813862	-1.062724	2.199188
H	-2.352870	-2.419241	-1.943792
H	-0.323154	1.134754	-0.671610
H	-4.417205	-1.615346	-0.917270
H	-2.365055	1.935920	0.374891
H	0.624483	-3.603917	1.807146

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.336829
F2	C24	1.342072
F3	C24	1.339770
O4	C11	1.425282
O4	C9	1.404048
O5	C9	1.395519
O5	C12	1.424308
O6	C14	1.327927
O6	C16	1.423915
N7	C23	1.326677
N7	C14	1.316327
N8	C23	1.316502
N8	C15	1.337041
C9	C13	1.499657
C9	H25	1.104164
C10	C12	1.517632
C10	H27	1.092478
C10	H26	1.091327
C10	C11	1.516981
C11	H28	1.097998
C11	H29	1.089442
C12	H31	1.097750
C12	H30	1.089261
C13	C15	1.376140
C13	C14	1.401936
C15	H34	1.081997
C16	C17	1.502729
C16	H33	1.090324
C16	H32	1.090837
C17	C19	1.390623
C17	C18	1.390671
C18	C21	1.383692
C18	H35	1.082874
C19	C22	1.386557
C19	H36	1.082539
C20	C22	1.388791
C20	C24	1.494187
C20	C21	1.390361
C21	H37	1.082246
C22	H38	1.081574
C23	H39	1.083353

Solvation input


CPCM Dielectric	-0.03185327Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1253.60054562	Eh
Nuclear Repulsion	2087.62533860	Eh
Electronic Energy	-3341.22588421	Eh
One Electron Energy	-5867.10614557	Eh
Two Electron Energy	2525.88026136	Eh
Potential Energy	-2502.30390316	Eh
Kinetic Energy	1248.70335755	Eh
Virial Ratio	2.00392182
Dispersion correction	-0.017607289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.21938	-38.42886	1.79051
y	4.50657	-3.66594	0.84063
z	-9.43861	7.05796	-2.38065
μ [Debye]			7.86730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60054562	Eh
Final Single Point Energy	-1253.61815291
CPCM Dielectric	-0.03185327	Eh
Nuclear Repulsion	2087.6253386	Eh
Dispersion correction	-0.017607289	Eh

Report data

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