Fenoxycarb_CONF92_water

Title:	Fenoxycarb_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351142
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenoxycarb_CONF92_water
O	-2.797929	-2.091894	-0.050861
O	2.302062	-0.666741	-1.593365
O	-1.707909	2.211000	1.203346
O	-3.699406	2.108671	0.142138
N	-3.001780	0.445710	1.518743
C	-3.929518	-1.234386	-0.080811
C	-4.084882	-0.461051	1.215200
C	-1.571037	-1.652471	-0.430150
C	1.035030	-0.993985	-1.162717
C	-1.322382	-0.513834	-1.189383
C	-0.498428	-2.458734	-0.046377
C	-0.019441	-0.185615	-1.544011
C	0.795061	-2.139349	-0.415033
C	3.314691	-0.553447	-0.678568
C	-2.863627	1.622140	0.884305
C	3.101886	-0.204953	0.650326
C	4.603592	-0.766841	-1.153184
C	-1.429991	3.502202	0.642851
C	4.191883	-0.086652	1.502429
C	5.681977	-0.634786	-0.291765
C	5.483398	-0.301802	1.041949
C	-0.855316	3.414709	-0.751601
H	-3.920291	-0.571398	-0.947072
H	-4.795178	-1.887815	-0.193065
H	-5.027759	0.084589	1.177498
H	-4.164983	-1.159582	2.046665
H	-2.117762	0.139573	-1.519688
H	-0.684112	-3.349902	0.539675
H	0.164283	0.704708	-2.131789
H	1.610718	-2.785202	-0.115113
H	-2.200395	0.074104	2.005240
H	2.103576	-0.023563	1.027447
H	4.757882	-1.033355	-2.191218
H	-0.704024	3.943728	1.323773
H	-2.323628	4.127053	0.666368
H	4.022903	0.181120	2.537224
H	6.682990	-0.803176	-0.667062
H	6.325873	-0.208106	1.713836
H	-1.560640	2.990753	-1.465823
H	-0.603712	4.419469	-1.092940
H	0.058628	2.820986	-0.768119

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.357283
O1	C6	1.420109
O2	C14	1.369345
O2	C9	1.377649
O3	C15	1.335750
O3	C18	1.434781
O4	C15	1.219037
N5	C15	1.343721
N5	C7	1.444806
N5	H31	1.008458
C6	H23	1.090892
C6	H24	1.090384
C6	C7	1.517178
C7	H25	1.090028
C7	H26	1.088897
C8	C10	1.390956
C8	C11	1.395647
C9	C13	1.388695
C9	C12	1.382301
C10	H27	1.081051
C10	C12	1.389656
C11	H28	1.082643
C11	C13	1.382399
C12	H29	1.082549
C13	H30	1.082762
C14	C17	1.389987
C14	C16	1.390213
C16	C19	1.388585
C16	H32	1.082472
C17	H33	1.082751
C17	C20	1.386505
C18	H35	1.090678
C18	C22	1.510762
C18	H34	1.088865
C19	C21	1.387927
C19	H36	1.082154
C20	C21	1.388922
C20	H37	1.082234
C21	H38	1.081654
C22	H39	1.089648
C22	H41	1.089988
C22	H40	1.090578

Solvation input


CPCM Dielectric	-0.03537665Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.01825254	Eh
Nuclear Repulsion	1779.65887764	Eh
Electronic Energy	-2794.67713017	Eh
One Electron Energy	-4917.41909971	Eh
Two Electron Energy	2122.74196954	Eh
Potential Energy	-2025.64461827	Eh
Kinetic Energy	1010.62636574	Eh
Virial Ratio	2.00434571
Dispersion correction	-0.020163452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.38229	2.65249	0.27020
y	7.50560	-7.70746	-0.20186
z	2.02204	-0.84752	1.17453
μ [Debye]			3.10606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01825254	Eh
Final Single Point Energy	-1015.03841599
CPCM Dielectric	-0.03537665	Eh
Nuclear Repulsion	1779.65887764	Eh
Dispersion correction	-0.020163452	Eh

Report data

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