Fenoxycarb_CONF270_water

Title:	Fenoxycarb_CONF270_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351216
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_CONF270_water
O	-2.194405	-0.451287	0.348995
O	2.945190	-1.670002	-1.213813
O	-4.098952	2.873030	-0.443010
O	-3.904750	1.881762	1.574280
N	-4.693051	0.752327	-0.238748
C	-3.280577	-1.264851	-0.058460
C	-4.570715	-0.571208	0.325494
C	-0.946735	-0.805108	-0.039074
C	1.679637	-1.367238	-0.766077
C	0.050164	0.159107	0.110901
C	-0.617271	-2.050944	-0.561117
C	1.355231	-0.115753	-0.253611
C	0.697625	-2.329266	-0.913888
C	4.038217	-1.375119	-0.443417
C	-4.192365	1.833596	0.392107
C	5.223518	-1.123181	-1.123310
C	4.006555	-1.371647	0.946171
C	-3.591166	4.109163	0.076213
C	6.381828	-0.864364	-0.406373
C	5.172550	-1.100477	1.649358
C	6.362365	-0.844535	0.982029
C	-2.087051	4.100692	0.233721
H	-3.247497	-1.422838	-1.142119
H	-3.248287	-2.246071	0.426035
H	-5.393751	-1.187203	-0.035376
H	-4.675083	-0.515257	1.407267
H	-0.204835	1.135744	0.504449
H	-1.361243	-2.824544	-0.692555
H	2.111158	0.651799	-0.144620
H	0.948243	-3.302400	-1.316623
H	-4.791894	0.808336	-1.242139
H	5.235602	-1.133847	-2.205972
H	3.090115	-1.580196	1.483126
H	-4.088862	4.360648	1.014258
H	-3.888632	4.852799	-0.661446
H	7.302629	-0.669214	-0.940422
H	5.145629	-1.095436	2.731180
H	7.265943	-0.634188	1.538286
H	-1.754242	5.102986	0.504905
H	-1.753188	3.419683	1.015414
H	-1.592335	3.828361	-0.698944

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	1.353687
O1	C6	1.416925
O2	C9	1.376139
O2	C14	1.369370
O3	C15	1.336626
O3	C18	1.433689
O4	C15	1.217611
N5	C15	1.348261
N5	H31	1.009802
N5	C7	1.443981
C6	H23	1.095614
C6	H24	1.094793
C6	C7	1.514271
C7	H25	1.089525
C7	H26	1.088235
C8	C10	1.394995
C8	C11	1.390389
C9	C13	1.382640
C9	C12	1.390710
C10	H27	1.083386
C10	C12	1.382612
C11	C13	1.389555
C11	H28	1.081308
C12	H29	1.082793
C13	H30	1.082587
C14	C17	1.389953
C14	C16	1.389484
C16	H32	1.082782
C16	C19	1.386603
C17	C20	1.388362
C17	H33	1.082440
C18	C22	1.512363
C18	H35	1.088862
C18	H34	1.091272
C19	H36	1.082204
C19	C21	1.388680
C20	C21	1.387982
C20	H37	1.082169
C21	H38	1.081721
C22	H39	1.090365
C22	H40	1.089166
C22	H41	1.090308

Solvation input


CPCM Dielectric	-0.04215943Eh
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	-1015.01994637	Eh
Nuclear Repulsion	1693.75622187	Eh
Electronic Energy	-2708.77616824	Eh
One Electron Energy	-4746.42975098	Eh
Two Electron Energy	2037.65358274	Eh
Potential Energy	-2025.64606710	Eh
Kinetic Energy	1010.62612072	Eh
Virial Ratio	2.00434763
Dispersion correction	-0.017026079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.82800	4.19175	-0.63625
y	7.09867	-7.57339	-0.47472
z	1.19741	-2.42849	-1.23108
μ [Debye]			3.72330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01994637	Eh
Final Single Point Energy	-1015.03697245
CPCM Dielectric	-0.04215943	Eh
Nuclear Repulsion	1693.75622187	Eh
Dispersion correction	-0.017026079	Eh

Report data

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