benzofenap_CONF370_water

Title:	benzofenap_CONF370_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377259
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_CONF370_water
Cl	-0.384853	1.353153	-2.619902
Cl	-4.210971	2.462487	1.033850
O	0.633678	-0.383412	-0.009194
O	2.071307	3.674696	-0.788014
O	1.179901	-1.589042	3.122379
N	2.802007	-0.786757	-0.727824
N	3.891616	-0.139831	-1.184253
C	2.264970	1.343426	-0.721824
C	1.813884	0.056319	-0.435876
C	3.592970	1.138051	-1.184744
C	1.540139	2.586906	-0.627367
C	0.086172	2.538713	-0.261209
C	4.576492	2.147605	-1.650038
C	0.331065	-0.227018	1.382141
C	2.815194	-2.222490	-0.560334
C	-0.884768	1.969118	-1.077771
C	-2.231365	1.905690	-0.718180
C	-0.301284	3.113185	0.940527
C	0.511038	-1.549079	2.108724
C	-0.152194	-2.750114	1.561370
C	-2.560066	2.481088	0.512326
C	-1.625658	3.083342	1.335935
C	-3.286063	1.277704	-1.573550
C	-1.189180	-2.669068	0.628498
C	0.258298	-4.009507	1.999844
C	-1.377082	-5.079735	0.577926
C	-1.793097	-3.818505	0.152672
C	-0.341937	-5.154656	1.509198
C	-2.043573	-6.314380	0.058093
H	4.182514	2.735655	-2.479099
H	4.839549	2.845104	-0.854878
H	5.488430	1.657155	-1.985604
H	0.965830	0.529628	1.844995
H	-0.708094	0.102619	1.456368
H	3.095155	-2.495193	0.455985
H	1.837690	-2.637464	-0.789307
H	3.540326	-2.639206	-1.252539
H	0.438961	3.568855	1.584961
H	-1.923992	3.523447	2.277126
H	-3.978178	2.029434	-1.955586
H	-2.868009	0.751269	-2.425600
H	-3.871426	0.559457	-1.000105
H	-1.554452	-1.713395	0.276390
H	1.062937	-4.098127	2.718056
H	-2.599653	-3.735606	-0.565616
H	-0.000947	-6.123823	1.851556
H	-3.031112	-6.438818	0.506974
H	-2.189006	-6.262572	-1.020988
H	-1.465206	-7.209183	0.282356

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	1.734213
Cl2	C21	1.731422
O3	C9	1.329777
O3	C14	1.432427
O4	C11	1.221161
O5	C19	1.215101
N6	C9	1.331314
N6	C15	1.445530
N6	N7	1.346881
N7	C10	1.312316
C8	C9	1.393517
C8	C11	1.442409
C8	C10	1.421287
C10	C13	1.484255
C11	C12	1.500138
C12	C18	1.387195
C12	C16	1.390660
C13	H31	1.089946
C13	H32	1.088474
C13	H30	1.090121
C14	C19	1.519262
C14	H33	1.090722
C14	H34	1.092713
C15	H35	1.088875
C15	H37	1.085641
C15	H36	1.086345
C16	C17	1.395225
C17	C21	1.397595
C17	C23	1.496132
C18	C22	1.382463
C18	H38	1.082078
C19	C20	1.477145
C20	C24	1.397197
C20	C25	1.395290
C21	C22	1.383532
C22	H39	1.080988
C23	H42	1.089664
C23	H41	1.085307
C23	H40	1.090905
C24	C27	1.382871
C24	H43	1.081996
C25	H44	1.082186
C25	C28	1.382889
C26	C28	1.394420
C26	C27	1.394493
C26	C29	1.496257
C27	H45	1.083209
C28	H46	1.082944
C29	H47	1.091885
C29	H48	1.090069
C29	H49	1.088795

Solvation input


CPCM Dielectric	-0.04417644Eh
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	-2106.08222715	Eh
Nuclear Repulsion	3150.28097996	Eh
Electronic Energy	-5256.36320711	Eh
One Electron Energy	-9150.32580497	Eh
Two Electron Energy	3893.96259786	Eh
Potential Energy	-4205.79862158	Eh
Kinetic Energy	2099.71639443	Eh
Virial Ratio	2.00303176
Dispersion correction	-0.030352684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.65961	-9.84704	-2.18743
y	-28.69041	25.86062	-2.82979
z	1.12119	-1.07162	0.04957
μ [Debye]			9.09205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08222715	Eh
Final Single Point Energy	-2106.11257983
CPCM Dielectric	-0.04417644	Eh
Nuclear Repulsion	3150.28097996	Eh
Dispersion correction	-0.030352684	Eh

Report data

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