pyrazoxyfen_CONF29_gas

Title:	pyrazoxyfen_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376773
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
pyrazoxyfen_CONF29_gas
Cl	0.789503	0.489141	1.368362
Cl	5.843961	1.269755	-0.192786
O	-2.720640	-1.765605	-0.951972
O	-0.201741	-0.338099	-2.371818
O	-2.619908	-0.217014	1.220456
N	-1.629022	-3.278991	0.341043
N	-0.412160	-3.666092	0.763090
C	-0.227518	-1.856087	-0.571982
C	-1.572513	-2.217316	-0.459591
C	0.438690	-2.818694	0.247447
C	0.346546	-0.817221	-1.396477
C	1.716244	-0.316155	-1.048209
C	1.892436	-2.991341	0.524991
C	-2.817511	-3.927001	0.831443
C	-2.909082	-0.382728	-1.125368
C	-2.755852	0.378949	0.181562
C	2.010172	0.297719	0.163080
C	2.720054	-0.387564	-2.007574
C	-2.779340	1.862585	0.118488
C	3.275083	0.796791	0.431490
C	3.995889	0.082828	-1.756577
C	4.262122	0.672186	-0.530527
C	-3.013468	2.554777	-1.067965
C	-2.553471	2.581921	1.291295
C	-3.026452	3.940041	-1.081529
C	-2.558390	3.964429	1.275032
C	-2.796243	4.646104	0.088804
H	2.269820	-2.222227	1.199236
H	2.050754	-3.956916	1.001458
H	2.494844	-2.953364	-0.381766
H	-3.407726	-4.342668	0.016584
H	-2.498034	-4.731223	1.486026
H	-3.430058	-3.224256	1.394374
H	-2.240844	0.010553	-1.893034
H	-3.935010	-0.268058	-1.485174
H	2.495844	-0.832604	-2.967995
H	3.482538	1.280051	1.375422
H	4.770656	0.003141	-2.505637
H	-3.184254	2.026900	-1.996955
H	-2.368583	2.047046	2.212812
H	-3.208705	4.467286	-2.008109
H	-2.374894	4.514629	2.188079
H	-2.799060	5.728046	0.076566

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	C17	1.726088
Cl2	C22	1.724347
O3	C15	1.406387
O3	C9	1.328412
O4	C11	1.217155
O5	C16	1.205385
N6	N7	1.344888
N6	C9	1.330925
N6	C14	1.439762
N7	C10	1.306873
C8	C10	1.428954
C8	C11	1.445193
C8	C9	1.397186
C10	C13	1.490039
C11	C12	1.499477
C12	C18	1.390365
C12	C17	1.389409
C13	H29	1.088311
C13	H28	1.090212
C13	H30	1.089287
C14	H33	1.089016
C14	H32	1.085043
C14	H31	1.088636
C15	C16	1.520427
C15	H34	1.091111
C15	H35	1.093224
C16	C19	1.485162
C17	C20	1.386044
C18	C21	1.382759
C18	H36	1.082007
C19	C24	1.394252
C19	C23	1.393419
C20	H37	1.080549
C20	C22	1.383925
C21	C22	1.386153
C21	H38	1.080604
C23	C25	1.385391
C23	H39	1.082056
C24	C26	1.382612
C24	H40	1.081420
C25	C27	1.386074
C25	H41	1.081552
C26	C27	1.388665
C26	H42	1.081686
C27	H43	1.082015

Total SCF energy

	Value	Units
Total Energy	-2027.42601538	Eh
Nuclear Repulsion	2792.20096937	Eh
Electronic Energy	-4819.62698475	Eh
One Electron Energy	-8331.81299219	Eh
Two Electron Energy	3512.18600745	Eh
Potential Energy	-4048.99967255	Eh
Kinetic Energy	2021.57365717	Eh
Virial Ratio	2.00289495
Dispersion correction	-0.025869596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.05469	20.34780	-0.70689
y	-4.68355	5.44403	0.76049
z	-2.22709	1.86152	-0.36557
μ [Debye]			2.79791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42601538	Eh
Final Single Point Energy	-2027.45188498
Nuclear Repulsion	2792.20096937	Eh
Dispersion correction	-0.025869596	Eh

Report data

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