pyrazoxyfen_CONF158_water

Title:	pyrazoxyfen_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376684
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_CONF158_water
Cl	2.355933	-2.078751	-1.205615
Cl	2.864666	3.176251	-2.100888
O	-1.113575	-1.498587	-1.199518
O	1.404501	-1.280537	2.565675
O	-2.621758	-0.212518	0.680289
N	-1.669515	-3.324771	0.004775
N	-1.371066	-4.043433	1.104313
C	-0.076982	-2.196266	1.014539
C	-0.931732	-2.220227	-0.096880
C	-0.433278	-3.379547	1.729381
C	0.934021	-1.259419	1.436647
C	1.426565	-0.195439	0.509935
C	0.131728	-3.909552	2.997006
C	-2.725544	-3.739707	-0.889787
C	-1.234225	-0.089599	-1.238324
C	-2.000227	0.500704	-0.077737
C	2.078185	-0.452158	-0.690918
C	1.282624	1.129511	0.913261
C	-1.925514	1.968182	0.096268
C	2.539461	0.576849	-1.496889
C	1.715789	2.175682	0.119717
C	2.334089	1.884588	-1.085343
C	-2.262364	2.512901	1.335817
C	-1.487718	2.808221	-0.927737
C	-2.145176	3.875296	1.551259
C	-1.388833	4.173421	-0.714296
C	-1.710108	4.707116	0.526722
H	1.215226	-4.014292	2.943827
H	-0.090450	-3.258204	3.841966
H	-0.293103	-4.889924	3.206531
H	-2.336763	-3.995150	-1.873487
H	-3.196708	-4.618089	-0.461360
H	-3.473465	-2.955611	-0.991011
H	-0.259303	0.383367	-1.343096
H	-1.783572	0.129067	-2.158411
H	0.793035	1.350350	1.852762
H	3.046301	0.360771	-2.427340
H	1.567033	3.198234	0.436959
H	-2.593583	1.869988	2.140640
H	-1.221407	2.411659	-1.898852
H	-2.390760	4.289857	2.519736
H	-1.053720	4.819392	-1.514396
H	-1.618847	5.771767	0.697169

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	1.728543
Cl2	C22	1.726626
O3	C15	1.414676
O3	C9	1.330279
O4	C11	1.223316
O5	C16	1.212266
N6	C14	1.444856
N6	N7	1.347045
N6	C9	1.332169
N7	C10	1.308014
C8	C11	1.441522
C8	C9	1.402292
C8	C10	1.427620
C10	C13	1.485601
C11	C12	1.494473
C12	C17	1.390166
C12	C18	1.392438
C13	H28	1.089847
C13	H29	1.089759
C13	H30	1.088812
C14	H32	1.084942
C14	H33	1.088319
C14	H31	1.088149
C15	C16	1.510688
C15	H35	1.093690
C15	H34	1.088645
C16	C19	1.479646
C17	C20	1.386081
C18	C21	1.382685
C18	H36	1.082187
C19	C24	1.394961
C19	C23	1.395231
C20	H37	1.081349
C20	C22	1.386264
C21	H38	1.080918
C21	C22	1.385352
C23	C25	1.384293
C23	H39	1.082027
C24	C26	1.385318
C24	H40	1.082242
C25	H41	1.081721
C25	C27	1.389563
C26	H42	1.081545
C26	C27	1.388587
C27	H43	1.082064

Solvation input


CPCM Dielectric	-0.04502465Eh
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	-2027.44010538	Eh
Nuclear Repulsion	2864.16472389	Eh
Electronic Energy	-4891.60482927	Eh
One Electron Energy	-8475.14202878	Eh
Two Electron Energy	3583.53719951	Eh
Potential Energy	-4048.92631131	Eh
Kinetic Energy	2021.48620592	Eh
Virial Ratio	2.00294531
Dispersion correction	-0.029179243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.54040	19.58747	-0.95293
y	-0.61143	3.43169	2.82026
z	9.25322	-11.80798	-2.55476
μ [Debye]			9.97109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44010538	Eh
Final Single Point Energy	-2027.46928462
CPCM Dielectric	-0.04502465	Eh
Nuclear Repulsion	2864.16472389	Eh
Dispersion correction	-0.029179243	Eh

Report data

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