Fenoxycarb_CONF275_gas

Title:	Fenoxycarb_CONF275_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351458
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_CONF275_gas
O	-1.451893	-0.514853	1.040058
O	3.286113	-2.552449	-0.865488
O	-5.783595	2.644566	-0.755790
O	-3.854955	3.181117	0.292648
N	-4.653404	1.056072	0.284856
C	-2.394300	0.099369	0.194700
C	-3.582701	0.487910	1.061922
C	-0.301531	-0.979402	0.512024
C	2.124619	-2.007089	-0.388501
C	0.571881	-1.612711	1.397632
C	0.051988	-0.868855	-0.827247
C	1.772376	-2.126294	0.951793
C	1.268659	-1.376681	-1.269285
C	4.482788	-2.072028	-0.430894
C	-4.689816	2.373215	-0.031906
C	5.592256	-2.874419	-0.675341
C	4.635947	-0.842278	0.197814
C	-5.998691	4.005925	-1.124801
C	6.850008	-2.444142	-0.290356
C	5.903853	-0.428798	0.582488
C	7.015410	-1.220594	0.344258
C	-6.628460	4.811803	-0.009028
H	-1.979476	0.994024	-0.283633
H	-2.718708	-0.587754	-0.597816
H	-3.962301	-0.393947	1.580240
H	-3.266197	1.200284	1.823594
H	0.292561	-1.702823	2.439148
H	-0.596733	-0.384471	-1.543859
H	2.438133	-2.623630	1.645691
H	1.544675	-1.286221	-2.311554
H	-5.389087	0.460247	-0.051080
H	5.458565	-3.828846	-1.167477
H	3.782484	-0.204606	0.384862
H	-6.666894	3.955654	-1.984316
H	-5.063731	4.463609	-1.451568
H	7.707695	-3.074751	-0.484762
H	6.016925	0.530142	1.070975
H	7.999284	-0.889182	0.647126
H	-6.858035	5.815553	-0.368332
H	-7.560143	4.359223	0.330189
H	-5.956087	4.909504	0.841341

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	1.348317
O1	C6	1.407135
O2	C9	1.368942
O2	C14	1.360775
O3	C15	1.339400
O3	C18	1.426791
O4	C15	1.206248
N5	C15	1.355186
N5	C7	1.439807
N5	H31	1.004535
C6	H23	1.096033
C6	H24	1.097935
C6	C7	1.521623
C7	H26	1.089860
C7	H25	1.091064
C8	C10	1.395790
C8	C11	1.389548
C9	C12	1.390925
C9	C13	1.380530
C10	H27	1.082079
C10	C12	1.379757
C11	C13	1.390530
C11	H28	1.081203
C12	H29	1.082622
C13	H30	1.081985
C14	C16	1.390865
C14	C17	1.389610
C16	H32	1.082128
C16	C19	1.383941
C17	H33	1.081671
C17	C20	1.387993
C18	H34	1.089857
C18	H35	1.091055
C18	C22	1.513604
C19	H36	1.082168
C19	C21	1.388223
C20	C21	1.385371
C20	H37	1.082114
C21	H38	1.081467
C22	H39	1.090559
C22	H41	1.088466
C22	H40	1.089922

Total SCF energy

	Value	Units
Total Energy	-1015.00411347	Eh
Nuclear Repulsion	1617.16209778	Eh
Electronic Energy	-2632.16621125	Eh
One Electron Energy	-4591.76184761	Eh
Two Electron Energy	1959.59563636	Eh
Potential Energy	-2025.69290845	Eh
Kinetic Energy	1010.68879498	Eh
Virial Ratio	2.00426968
Dispersion correction	-0.015598544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.72776	12.53852	-1.18924
y	11.88049	-11.95277	-0.07229
z	0.35093	-0.58408	-0.23316
μ [Debye]			3.08583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00411347	Eh
Final Single Point Energy	-1015.01971202
Nuclear Repulsion	1617.16209778	Eh
Dispersion correction	-0.015598544	Eh

Report data

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