Fenoxycarb_CONF311_water

Title:	Fenoxycarb_CONF311_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351197
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_CONF311_water
O	-2.113508	-0.441286	-0.161462
O	3.178080	-1.353476	1.058031
O	-4.265759	2.947046	0.212254
O	-4.720629	0.913794	1.076160
N	-4.220718	1.189974	-1.127221
C	-2.657183	-0.694429	-1.444996
C	-4.091099	-0.210786	-1.448010
C	-0.800370	-0.686370	0.050764
C	1.879162	-1.119077	0.669743
C	-0.255954	-0.175161	1.227525
C	0.009786	-1.416056	-0.813452
C	1.076876	-0.383912	1.531868
C	1.344105	-1.639206	-0.497335
C	4.191342	-1.291920	0.137223
C	-4.413299	1.621066	0.132560
C	5.257698	-2.161389	0.324467
C	4.202484	-0.374995	-0.907692
C	-4.466951	3.570064	1.488222
C	6.340380	-2.113858	-0.541603
C	5.286852	-0.348267	-1.773237
C	6.358342	-1.213693	-1.598171
C	-3.270025	3.425890	2.399531
H	-2.076442	-0.172625	-2.213722
H	-2.644633	-1.763408	-1.681194
H	-4.500987	-0.387784	-2.441897
H	-4.692710	-0.795414	-0.754702
H	-0.880496	0.397691	1.901949
H	-0.376446	-1.834702	-1.732754
H	1.491957	0.023995	2.444640
H	1.952836	-2.223773	-1.175386
H	-3.879288	1.853466	-1.806944
H	5.239048	-2.868623	1.144116
H	3.380681	0.314603	-1.052204
H	-5.374335	3.188583	1.958937
H	-4.636825	4.619475	1.252205
H	7.168983	-2.793385	-0.390910
H	5.292427	0.364127	-2.587874
H	7.199948	-1.184314	-2.277035
H	-3.444432	4.007060	3.305752
H	-3.094708	2.392947	2.698066
H	-2.364416	3.809519	1.929232

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	1.352567
O1	C6	1.416730
O2	C14	1.370539
O2	C9	1.375826
O3	C15	1.336541
O3	C18	1.434128
O4	C15	1.218633
N5	C15	1.345353
N5	C7	1.442857
N5	H31	1.009366
C6	H23	1.095664
C6	H24	1.094835
C6	C7	1.513286
C7	H25	1.089563
C7	H26	1.088302
C8	C10	1.393732
C8	C11	1.391281
C9	C12	1.388305
C9	C13	1.385240
C10	C12	1.382981
C10	H27	1.083079
C11	C13	1.389292
C11	H28	1.081460
C12	H29	1.082512
C13	H30	1.082601
C14	C16	1.388579
C14	C17	1.390224
C16	H32	1.082752
C16	C19	1.387277
C17	H33	1.082492
C17	C20	1.387709
C18	H35	1.088956
C18	C22	1.511258
C18	H34	1.091076
C19	C21	1.388148
C19	H36	1.082150
C20	C21	1.388417
C20	H37	1.082206
C21	H38	1.081675
C22	H41	1.090174
C22	H40	1.089417
C22	H39	1.090602

Solvation input


CPCM Dielectric	-0.04291508Eh
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	-1015.02020574	Eh
Nuclear Repulsion	1683.44610213	Eh
Electronic Energy	-2698.46630787	Eh
One Electron Energy	-4725.77047315	Eh
Two Electron Energy	2027.30416528	Eh
Potential Energy	-2025.65040890	Eh
Kinetic Energy	1010.63020316	Eh
Virial Ratio	2.00434383
Dispersion correction	-0.016683442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.99038	6.29538	0.30500
y	6.90390	-6.25352	0.65038
z	-1.65388	-0.71079	-2.36467
μ [Debye]			6.28172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02020574	Eh
Final Single Point Energy	-1015.03688918
CPCM Dielectric	-0.04291508	Eh
Nuclear Repulsion	1683.44610213	Eh
Dispersion correction	-0.016683442	Eh

Report data

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