pyrazoxyfen_CONF21_water

Title:	pyrazoxyfen_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376669
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_CONF21_water
Cl	0.522722	0.663714	1.405548
Cl	5.695478	1.378072	0.241201
O	-2.738055	-1.839071	-0.955211
O	-0.152358	-0.431446	-2.318582
O	-2.848998	-0.283466	1.225815
N	-1.673005	-3.323812	0.397135
N	-0.462860	-3.676228	0.874890
C	-0.263606	-1.870011	-0.459517
C	-1.604951	-2.266493	-0.407368
C	0.390764	-2.807068	0.394765
C	0.339315	-0.845875	-1.279134
C	1.665178	-0.295948	-0.858689
C	1.835288	-2.935389	0.726428
C	-2.867169	-4.036154	0.787844
C	-2.949993	-0.450729	-1.132224
C	-2.836450	0.313358	0.169755
C	1.849768	0.402563	0.328231
C	2.750859	-0.437504	-1.716469
C	-2.762779	1.791107	0.110345
C	3.083158	0.929030	0.675144
C	3.998520	0.060750	-1.386787
C	4.149135	0.740277	-0.188490
C	-3.018689	2.515885	1.277216
C	-2.416915	2.477771	-1.054774
C	-2.937143	3.896588	1.276060
C	-2.325348	3.861337	-1.049117
C	-2.585849	4.572259	0.112950
H	2.004500	-3.863982	1.269251
H	2.458706	-2.949233	-0.167065
H	2.185474	-2.116893	1.355878
H	-3.282994	-4.599847	-0.045246
H	-2.599288	-4.727138	1.580158
H	-3.618383	-3.344867	1.164479
H	-2.300700	-0.058405	-1.910901
H	-3.977429	-0.346832	-1.489844
H	2.624838	-0.969364	-2.650500
H	3.205677	1.478877	1.597942
H	4.834927	-0.076821	-2.057407
H	-3.293981	1.999557	2.187174
H	-2.193321	1.953120	-1.973182
H	-3.144660	4.448711	2.182823
H	-2.042996	4.382317	-1.954016
H	-2.512690	5.651815	0.115090

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	1.729122
Cl2	C22	1.727019
O3	C15	1.415537
O3	C9	1.329190
O4	C11	1.222271
O5	C16	1.213103
N6	N7	1.347924
N6	C9	1.330331
N6	C14	1.444338
N7	C10	1.309440
C8	C10	1.426911
C8	C11	1.443655
C8	C9	1.399687
C10	C13	1.487655
C11	C12	1.495696
C12	C18	1.390873
C12	C17	1.389522
C13	H28	1.088841
C13	H30	1.090309
C13	H29	1.089574
C14	H33	1.088143
C14	H32	1.084887
C14	H31	1.088439
C15	C16	1.513892
C15	H34	1.087123
C15	H35	1.092846
C16	C19	1.480777
C17	C20	1.385196
C18	C21	1.383331
C18	H36	1.082206
C19	C24	1.395934
C19	C23	1.397276
C20	H37	1.081156
C20	C22	1.384846
C21	C22	1.385770
C21	H38	1.080849
C23	C25	1.383109
C23	H39	1.081852
C24	C26	1.386604
C24	H40	1.081076
C25	H41	1.081722
C25	C27	1.390239
C26	H42	1.081658
C26	C27	1.386965
C27	H43	1.082034

Solvation input


CPCM Dielectric	-0.03783567Eh
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	-2027.44374757	Eh
Nuclear Repulsion	2804.84751305	Eh
Electronic Energy	-4832.29126062	Eh
One Electron Energy	-8358.13402519	Eh
Two Electron Energy	3525.84276456	Eh
Potential Energy	-4048.93873383	Eh
Kinetic Energy	2021.49498626	Eh
Virial Ratio	2.00294275
Dispersion correction	-0.026529457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.64525	19.13721	-0.50804
y	-5.69307	6.74445	1.05138
z	-2.93388	2.16827	-0.76561
μ [Debye]			3.54912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44374757	Eh
Final Single Point Energy	-2027.47027703
CPCM Dielectric	-0.03783567	Eh
Nuclear Repulsion	2804.84751305	Eh
Dispersion correction	-0.026529457	Eh

Report data

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