dinoseb_CONF1_water

Title:	dinoseb_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370207
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H12N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
dinoseb_CONF1_water
O	-0.648070	-2.453663	-0.295678
O	1.827150	-3.084250	-0.074246
O	3.332792	-1.600813	0.173026
O	0.243645	3.659844	-0.012932
O	2.267660	3.022955	0.210236
N	2.181424	-1.918588	0.020720
N	1.088221	2.796563	0.061233
C	-2.609353	-0.449957	-0.477875
C	-1.132309	-0.171556	-0.305162
C	-3.398922	0.000277	0.756183
C	-3.143819	0.210372	-1.746889
C	-0.191547	-1.218968	-0.222613
C	-0.690839	1.127706	-0.209490
C	-2.967754	-0.689289	2.040428
C	1.173903	-0.891406	-0.058960
C	0.661551	1.418844	-0.039340
C	1.603213	0.422659	0.034122
H	-2.756981	-1.525325	-0.583090
H	-4.456358	-0.204666	0.569525
H	-3.315148	1.085779	0.868640
H	-4.191340	-0.055408	-1.894371
H	-3.086087	1.299078	-1.696755
H	-2.590866	-0.115221	-2.628441
H	-1.413183	1.931314	-0.264161
H	-3.595223	-0.380157	2.876848
H	-3.045925	-1.774578	1.954971
H	-1.936081	-0.451549	2.305678
H	2.651701	0.647735	0.161123
H	0.097034	-3.084212	-0.232562

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	C12	1.318417
O1	H29	0.978139
O2	N6	1.222005
O3	N6	1.204087
O4	N7	1.209985
O5	N7	1.210178
N6	C15	1.441024
N7	C16	1.445777
C8	C9	1.512943
C8	H18	1.090541
C8	C11	1.527117
C8	C10	1.532654
C9	C12	1.410291
C9	C13	1.375547
C10	H20	1.094522
C10	H19	1.093167
C10	C14	1.520096
C11	H23	1.090368
C11	H22	1.091388
C11	H21	1.090729
C12	C15	1.413695
C13	C16	1.393797
C13	H24	1.081922
C14	H26	1.091451
C14	H27	1.091433
C14	H25	1.090357
C15	C17	1.385546
C16	C17	1.372774
C17	H28	1.079868

Solvation input


CPCM Dielectric	-0.02557929Eh
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	-873.84037539	Eh
Nuclear Repulsion	1256.97689474	Eh
Electronic Energy	-2130.81727012	Eh
One Electron Energy	-3685.40123547	Eh
Two Electron Energy	1554.58396535	Eh
Potential Energy	-1744.29090075	Eh
Kinetic Energy	870.45052537	Eh
Virial Ratio	2.00389436
Dispersion correction	-0.012801669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.89448	23.81894	-2.07554
y	-2.44104	1.30161	-1.13943
z	1.35629	-1.60092	-0.24464
μ [Debye]			6.05034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-873.84037539	Eh
Final Single Point Energy	-873.85317705
CPCM Dielectric	-0.02557929	Eh
Nuclear Repulsion	1256.97689474	Eh
Dispersion correction	-0.012801669	Eh

Report data

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