Fenoxycarb_CONF237_gas

Title:	Fenoxycarb_CONF237_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351461
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_CONF237_gas
O	-1.814704	-0.544571	-0.301195
O	3.611303	-0.222098	0.549648
O	-4.874363	2.452492	0.949598
O	-5.295836	1.561717	-1.078668
N	-3.176529	2.018152	-0.401911
C	-2.456548	-0.093825	-1.473565
C	-2.539079	1.425674	-1.547793
C	-0.476285	-0.434300	-0.174829
C	2.269315	-0.316787	0.294451
C	0.040740	-0.710496	1.090614
C	0.399856	-0.092803	-1.202045
C	1.402551	-0.659609	1.321711
C	1.766173	-0.034873	-0.963026
C	4.445573	-1.193027	0.086744
C	-4.521709	1.968490	-0.246731
C	4.006002	-2.407528	-0.425749
C	5.807200	-0.920067	0.167673
C	-6.269863	2.482030	1.241324
C	4.939313	-3.340140	-0.857757
C	6.723293	-1.862115	-0.265204
C	6.297062	-3.077761	-0.783364
C	-6.439479	3.103120	2.607725
H	-1.983128	-0.493385	-2.378111
H	-3.463236	-0.508306	-1.431248
H	-1.546766	1.869382	-1.640451
H	-3.089588	1.696205	-2.450051
H	-0.639498	-0.976025	1.889261
H	0.045087	0.127790	-2.199351
H	1.796917	-0.879091	2.305338
H	2.440349	0.233876	-1.766132
H	-2.612612	2.238007	0.400971
H	2.950433	-2.635090	-0.488517
H	6.135295	0.028913	0.571146
H	-6.679231	1.469193	1.220393
H	-6.800621	3.061425	0.482705
H	4.591001	-4.284518	-1.255087
H	7.780658	-1.641763	-0.199082
H	7.015816	-3.810745	-1.122626
H	-7.498346	3.140294	2.862087
H	-5.931514	2.523911	3.378088
H	-6.053817	4.121806	2.634784

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	1.348886
O1	C6	1.410527
O2	C9	1.369315
O2	C14	1.361246
O3	C15	1.337844
O3	C18	1.425972
O4	C15	1.207003
N5	C15	1.355012
N5	H31	1.005464
N5	C7	1.438895
C6	H24	1.089498
C6	H23	1.096348
C6	C7	1.523548
C7	H26	1.091016
C7	H25	1.090939
C8	C11	1.392629
C8	C10	1.394613
C9	C12	1.387108
C9	C13	1.383429
C10	C12	1.382217
C10	H27	1.082158
C11	C13	1.388275
C11	H28	1.081269
C12	H29	1.082229
C13	H30	1.082459
C14	C16	1.389563
C14	C17	1.391073
C16	C19	1.388332
C16	H32	1.081642
C17	C20	1.383497
C17	H33	1.082127
C18	C22	1.510488
C18	H35	1.092202
C18	H34	1.092639
C19	C21	1.384868
C19	H36	1.082147
C20	H37	1.082103
C20	C21	1.388509
C21	H38	1.081190
C22	H41	1.089582
C22	H39	1.089624
C22	H40	1.089482

Total SCF energy

	Value	Units
Total Energy	-1015.00323070	Eh
Nuclear Repulsion	1655.82273063	Eh
Electronic Energy	-2670.82596134	Eh
One Electron Energy	-4668.87451120	Eh
Two Electron Energy	1998.04854986	Eh
Potential Energy	-2025.70257599	Eh
Kinetic Energy	1010.69934528	Eh
Virial Ratio	2.00425832
Dispersion correction	-0.016457405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.41851	12.51233	0.09382
y	4.33093	-4.11999	0.21093
z	1.74108	-1.61514	0.12594
μ [Debye]			0.66843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0032307	Eh
Final Single Point Energy	-1015.01968811
Nuclear Repulsion	1655.82273063	Eh
Dispersion correction	-0.016457405	Eh

Report data

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