Fenoxycarb_CONF323_water

Title:	Fenoxycarb_CONF323_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351188
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_CONF323_water
O	-1.873477	-0.990909	-0.345882
O	3.315062	-2.578636	0.603107
O	-5.066330	3.642209	-0.044029
O	-4.693280	1.962256	1.420090
N	-4.272187	1.724288	-0.798562
C	-2.266160	0.369789	-0.368580
C	-3.746110	0.385002	-0.715876
C	-0.576814	-1.297913	-0.108706
C	2.042331	-2.122449	0.339199
C	0.411984	-0.361823	0.178765
C	-0.243447	-2.650340	-0.161209
C	1.717470	-0.777930	0.408197
C	1.060345	-3.060042	0.053138
C	4.381301	-1.985589	-0.021409
C	-4.669701	2.409786	0.286805
C	5.579886	-1.954667	0.680086
C	4.304849	-1.474270	-1.311858
C	-5.523746	4.510297	1.002092
C	6.705544	-1.402685	0.086526
C	5.437155	-0.916037	-1.888007
C	6.639730	-0.873372	-1.195514
C	-4.384638	5.155951	1.756147
H	-2.097028	0.841390	0.605336
H	-1.697271	0.927785	-1.119995
H	-3.901726	-0.093200	-1.682157
H	-4.311392	-0.186880	0.019954
H	0.190850	0.695144	0.236295
H	-1.010217	-3.382050	-0.382327
H	2.473621	-0.038387	0.639945
H	1.311550	-4.111769	0.001836
H	-4.221957	2.204074	-1.683820
H	5.628225	-2.362248	1.682034
H	3.377555	-1.507115	-1.869151
H	-6.194229	3.974220	1.675315
H	-6.113354	5.267034	0.486843
H	7.636891	-1.379632	0.637162
H	5.374169	-0.514432	-2.890954
H	7.517003	-0.434450	-1.651429
H	-4.792592	5.873000	2.469225
H	-3.795184	4.431459	2.316616
H	-3.720381	5.698954	1.083648

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	1.353454
O1	C6	1.416409
O2	C9	1.377533
O2	C14	1.370617
O3	C15	1.336275
O3	C18	1.434286
O4	C15	1.218677
N5	H31	1.008166
N5	C7	1.441278
N5	C15	1.343855
C6	H23	1.095229
C6	C7	1.520230
C6	H24	1.095271
C7	H25	1.089308
C7	H26	1.089972
C8	C10	1.391627
C8	C11	1.393897
C9	C13	1.387519
C9	C12	1.384928
C10	H27	1.081383
C10	C12	1.389272
C11	C13	1.383356
C11	H28	1.082695
C12	H29	1.082772
C13	H30	1.082527
C14	C17	1.390162
C14	C16	1.389121
C16	C19	1.387121
C16	H32	1.082755
C17	H33	1.082372
C17	C20	1.387692
C18	H35	1.088931
C18	C22	1.510972
C18	H34	1.090942
C19	C21	1.388571
C19	H36	1.082192
C20	C21	1.388364
C20	H37	1.082200
C21	H38	1.081720
C22	H41	1.090112
C22	H40	1.089252
C22	H39	1.090443

Solvation input


CPCM Dielectric	-0.03787134Eh
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	-1015.02005509	Eh
Nuclear Repulsion	1624.58532016	Eh
Electronic Energy	-2639.60537524	Eh
One Electron Energy	-4607.40927250	Eh
Two Electron Energy	1967.80389726	Eh
Potential Energy	-2025.63313451	Eh
Kinetic Energy	1010.61307943	Eh
Virial Ratio	2.00436070
Dispersion correction	-0.015680693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.05279	8.00043	-0.05236
y	14.95237	-13.24943	1.70294
z	0.33592	-2.02610	-1.69017
μ [Debye]			6.10002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02005509	Eh
Final Single Point Energy	-1015.03573578
CPCM Dielectric	-0.03787134	Eh
Nuclear Repulsion	1624.58532016	Eh
Dispersion correction	-0.015680693	Eh

Report data

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