Fenoxycarb_CONF236_gas

Title:	Fenoxycarb_CONF236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351462
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_CONF236_gas
O	-1.641882	-0.259631	1.079302
O	3.197126	-1.104765	-1.401221
O	-4.490845	3.127042	0.197627
O	-5.560617	1.155388	0.435640
N	-3.514301	1.284328	-0.541738
C	-2.854158	-0.805150	0.606650
C	-3.338757	-0.137279	-0.674195
C	-0.487500	-0.523898	0.431581
C	2.003193	-0.927572	-0.757476
C	-0.324993	-1.495579	-0.550010
C	0.615257	0.243167	0.811522
C	0.920049	-1.696990	-1.134188
C	1.848082	0.046979	0.222369
C	4.293865	-1.488331	-0.691142
C	-4.607214	1.800071	0.070850
C	5.527385	-1.250696	-1.287048
C	4.224995	-2.115475	0.547174
C	-5.577293	3.809296	0.820253
C	6.688260	-1.641515	-0.642313
C	5.399013	-2.495394	1.182743
C	6.633328	-2.262103	0.598255
C	-5.205725	5.270312	0.918780
H	-2.785736	-1.890384	0.466491
H	-3.580601	-0.631814	1.400081
H	-2.643231	-0.312159	-1.496323
H	-4.286905	-0.593154	-0.962321
H	-1.147234	-2.119348	-0.872232
H	0.490616	1.000673	1.574302
H	1.041235	-2.455397	-1.896427
H	2.691878	0.655286	0.522609
H	-2.721091	1.884264	-0.688444
H	5.566024	-0.763005	-2.252270
H	3.270246	-2.314400	1.015602
H	-5.768156	3.389449	1.810514
H	-6.488780	3.678466	0.232161
H	7.644335	-1.452225	-1.112504
H	5.339678	-2.985177	2.145891
H	7.542326	-2.562195	1.101381
H	-4.308676	5.415308	1.520293
H	-5.034088	5.708490	-0.064000
H	-6.017631	5.821672	1.392633

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	1.349806
O1	C6	1.410888
O2	C14	1.361680
O2	C9	1.367948
O3	C15	1.338083
O3	C18	1.426009
O4	C15	1.207338
N5	C15	1.354885
N5	C7	1.438516
N5	H31	1.005300
C6	H23	1.096384
C6	H24	1.089632
C6	C7	1.523631
C7	H25	1.090978
C7	H26	1.090790
C8	C11	1.396000
C8	C10	1.390717
C9	C13	1.390649
C9	C12	1.380984
C10	C12	1.389950
C10	H27	1.081201
C11	C13	1.380380
C11	H28	1.082213
C12	H29	1.082070
C13	H30	1.082669
C14	C16	1.390376
C14	C17	1.389777
C16	H32	1.082122
C16	C19	1.384216
C17	C20	1.388022
C17	H33	1.081916
C18	C22	1.510741
C18	H34	1.092391
C18	H35	1.092601
C19	C21	1.388220
C19	H36	1.082123
C20	C21	1.385491
C20	H37	1.082156
C21	H38	1.081420
C22	H39	1.089742
C22	H41	1.089828
C22	H40	1.089640

Total SCF energy

	Value	Units
Total Energy	-1015.00332474	Eh
Nuclear Repulsion	1653.84506787	Eh
Electronic Energy	-2668.84839261	Eh
One Electron Energy	-4664.93270247	Eh
Two Electron Energy	1996.08430986	Eh
Potential Energy	-2025.69635878	Eh
Kinetic Energy	1010.69303404	Eh
Virial Ratio	2.00426469
Dispersion correction	-0.016399010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.22270	10.45901	0.23631
y	8.57545	-8.27455	0.30089
z	3.18908	-3.24028	-0.05120
μ [Debye]			0.98114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00332474	Eh
Final Single Point Energy	-1015.01972375
Nuclear Repulsion	1653.84506787	Eh
Dispersion correction	-0.016399010	Eh

Report data

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