Fenoxycarb_CONF198_water

Title:	Fenoxycarb_CONF198_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351253
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_CONF198_water
O	-3.151597	-1.956938	0.106215
O	2.066041	-0.919037	-1.357560
O	-1.698960	1.988281	-0.323774
O	-2.291448	1.534454	1.803901
N	-3.584711	0.895732	0.046650
C	-3.746213	-1.294769	1.218179
C	-4.433951	-0.007330	0.792204
C	-1.849635	-1.658358	-0.188739
C	0.788758	-1.128962	-0.903131
C	-1.538359	-1.269129	-1.485851
C	-0.828907	-1.785289	0.746410
C	-0.226982	-1.002031	-1.841431
C	0.488287	-1.527718	0.392011
C	3.063959	-0.462332	-0.537849
C	-2.503578	1.470901	0.605495
C	2.860669	0.503955	0.439948
C	4.336307	-0.966170	-0.775593
C	-0.490365	2.620449	0.116179
C	3.941738	0.955500	1.183935
C	5.409444	-0.497630	-0.031697
C	5.218274	0.460286	0.954900
C	0.358357	2.881038	-1.102478
H	-4.494036	-1.971316	1.633956
H	-3.011656	-1.104023	2.002985
H	-5.286774	-0.234388	0.155088
H	-4.830611	0.486070	1.680769
H	-2.326675	-1.165035	-2.220875
H	-1.043110	-2.108328	1.757217
H	0.007514	-0.693403	-2.852292
H	1.265592	-1.656900	1.133616
H	-3.571784	0.778677	-0.955457
H	1.874706	0.906439	0.627849
H	4.483522	-1.714877	-1.543631
H	0.032628	1.972486	0.821582
H	-0.728780	3.553129	0.631773
H	3.778636	1.706208	1.946040
H	6.399225	-0.890544	-0.223592
H	6.055852	0.819523	1.537512
H	-0.144545	3.539082	-1.811271
H	1.284049	3.367969	-0.797286
H	0.621613	1.954927	-1.614559

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	1.367937
O1	C6	1.424254
O2	C14	1.369798
O2	C9	1.371870
O3	C15	1.333654
O3	C18	1.433142
O4	C15	1.218694
N5	C15	1.346096
N5	H31	1.009003
N5	C7	1.446575
C6	H24	1.091732
C6	H23	1.090791
C6	C7	1.520506
C7	H25	1.088476
C7	H26	1.091023
C8	C11	1.390144
C8	C10	1.389565
C9	C13	1.388050
C9	C12	1.388613
C10	C12	1.384734
C10	H27	1.082838
C11	H28	1.082575
C11	C13	1.388143
C12	H29	1.082626
C13	H30	1.082067
C14	C17	1.388972
C14	C16	1.389649
C16	H32	1.081399
C16	C19	1.387847
C17	H33	1.082643
C17	C20	1.387276
C18	H35	1.092049
C18	C22	1.507767
C18	H34	1.091316
C19	C21	1.388250
C19	H36	1.082113
C20	C21	1.388353
C20	H37	1.082068
C21	H38	1.081677
C22	H39	1.090101
C22	H40	1.089564
C22	H41	1.090510

Solvation input


CPCM Dielectric	-0.03750626Eh
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	-1015.01695702	Eh
Nuclear Repulsion	1833.37668190	Eh
Electronic Energy	-2848.39363893	Eh
One Electron Energy	-5025.08448138	Eh
Two Electron Energy	2176.69084245	Eh
Potential Energy	-2025.64351007	Eh
Kinetic Energy	1010.62655305	Eh
Virial Ratio	2.00434424
Dispersion correction	-0.022646947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29310	-0.47380	-0.18071
y	7.21366	-6.96773	0.24593
z	1.72237	-2.05101	-0.32864
μ [Debye]			1.13998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01695702	Eh
Final Single Point Energy	-1015.03960397
CPCM Dielectric	-0.03750626	Eh
Nuclear Repulsion	1833.3766819	Eh
Dispersion correction	-0.022646947	Eh

Report data

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