pyrazoxyfen_CONF235_water

Title:	pyrazoxyfen_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376664
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_CONF235_water
Cl	2.223553	-0.420095	2.517207
Cl	2.212714	3.758477	-0.818116
O	-1.515243	-0.897836	-0.174228
O	2.370833	-2.740684	0.416391
O	-1.033355	1.312408	2.461201
N	-1.990347	-3.120292	-0.685466
N	-1.375788	-4.308415	-0.835771
C	0.130876	-2.742040	-0.259686
C	-1.128889	-2.158376	-0.356682
C	-0.107330	-4.108890	-0.564831
C	1.385631	-2.109174	0.071335
C	1.486369	-0.623949	-0.085490
C	0.871267	-5.223165	-0.618293
C	-3.402889	-2.992758	-0.958068
C	-1.753244	-0.517219	1.184467
C	-1.475753	0.956905	1.387760
C	1.946654	0.206235	0.930536
C	1.217009	-0.054588	-1.326642
C	-1.775390	1.934012	0.317491
C	2.154869	1.559950	0.722294
C	1.431998	1.290644	-1.567973
C	1.913324	2.081701	-0.537935
C	-2.733220	1.692549	-0.669422
C	-1.109573	3.161137	0.339535
C	-3.012305	2.663282	-1.618523
C	-1.374263	4.118344	-0.624071
C	-2.327826	3.871183	-1.603754
H	1.280399	-5.439895	0.368747
H	0.394393	-6.127416	-0.992078
H	1.711243	-4.985681	-1.271120
H	-3.581325	-2.910994	-2.028932
H	-3.917576	-3.869059	-0.575040
H	-3.800958	-2.111518	-0.463607
H	-2.796069	-0.723427	1.451940
H	-1.113293	-1.082962	1.865010
H	0.851001	-0.680544	-2.130526
H	2.503153	2.192805	1.526891
H	1.230730	1.708888	-2.544060
H	-3.289544	0.765584	-0.694042
H	-0.372068	3.363754	1.104830
H	-3.765438	2.474727	-2.371726
H	-0.841282	5.059262	-0.608911
H	-2.540174	4.621813	-2.353720

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	1.728146
Cl2	C22	1.726185
O3	C15	1.430932
O3	C9	1.330985
O4	C11	1.220038
O5	C16	1.214238
N6	C14	1.444248
N6	N7	1.346072
N6	C9	1.332476
N7	C10	1.312328
C8	C11	1.443781
C8	C10	1.420611
C8	C9	1.391790
C10	C13	1.483954
C11	C12	1.496875
C12	C17	1.390459
C12	C18	1.391828
C13	H30	1.090019
C13	H29	1.088482
C13	H28	1.090233
C14	H33	1.086064
C14	H31	1.088703
C14	H32	1.086056
C15	C16	1.513727
C15	H34	1.096151
C15	H35	1.092127
C16	C19	1.479864
C17	C20	1.385375
C18	C21	1.383514
C18	H36	1.082595
C19	C23	1.396331
C19	C24	1.396293
C20	C22	1.385188
C20	H37	1.081288
C21	C22	1.385072
C21	H38	1.080825
C23	C25	1.386003
C23	H39	1.081373
C24	C26	1.383778
C24	H40	1.081963
C25	C27	1.388436
C25	H41	1.081701
C26	C27	1.389298
C26	H42	1.081492
C27	H43	1.082121

Solvation input


CPCM Dielectric	-0.04878806Eh
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	-2027.44212509	Eh
Nuclear Repulsion	2865.97904738	Eh
Electronic Energy	-4893.42117248	Eh
One Electron Energy	-8478.82857644	Eh
Two Electron Energy	3585.40740396	Eh
Potential Energy	-4048.93860857	Eh
Kinetic Energy	2021.49648348	Eh
Virial Ratio	2.00294121
Dispersion correction	-0.029503724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.81631	19.50629	-3.31002
y	-11.98722	12.93715	0.94993
z	-11.43419	9.31618	-2.11801
μ [Debye]			10.27608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44212509	Eh
Final Single Point Energy	-2027.47162882
CPCM Dielectric	-0.04878806	Eh
Nuclear Repulsion	2865.97904738	Eh
Dispersion correction	-0.029503724	Eh

Report data

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