dinoseb_CONF7_octanol

Title:	dinoseb_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370208
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_CONF7_octanol
O	-0.660208	-2.249372	0.211927
O	3.341896	-1.621745	-0.317565
O	1.753155	-3.017117	-0.084720
O	0.556261	3.804453	-0.030422
O	2.542803	3.062826	-0.270394
N	2.177200	-1.872666	-0.156342
N	1.354435	2.900868	-0.120053
C	-2.526247	-0.118593	0.400103
C	-1.032917	0.054489	0.214917
C	-3.196066	-0.815166	-0.794489
C	-2.879530	-0.753529	1.745977
C	-0.146600	-1.042844	0.124617
C	-0.513121	1.325626	0.133496
C	-4.710588	-0.661696	-0.792861
C	1.232652	-0.789313	-0.051535
C	0.854005	1.545591	-0.039526
C	1.736597	0.500359	-0.134461
H	-2.927685	0.899689	0.423726
H	-2.942524	-1.876345	-0.813345
H	-2.800480	-0.385065	-1.718699
H	-3.949475	-0.666025	1.936482
H	-2.624967	-1.811535	1.794757
H	-2.367823	-0.245037	2.564364
H	-1.189304	2.166736	0.204966
H	-5.005706	0.389651	-0.782564
H	-5.143089	-1.113964	-1.686394
H	-5.175082	-1.144951	0.067570
H	2.795467	0.666311	-0.269822
H	0.053557	-2.915965	0.135337

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	1.314202
O1	H29	0.979629
O2	N6	1.202277
O3	N6	1.222584
O4	N7	1.208959
O5	N7	1.208740
N6	C15	1.441114
N7	C16	1.446959
C8	C9	1.514690
C8	H18	1.094810
C8	C11	1.529487
C8	C10	1.536529
C9	C12	1.413454
C9	C13	1.375720
C10	C14	1.522279
C10	H19	1.091210
C10	H20	1.093453
C11	H22	1.089293
C11	H21	1.090290
C11	H23	1.090947
C12	C15	1.413380
C13	C16	1.395477
C13	H24	1.081572
C14	H25	1.092031
C14	H27	1.090702
C14	H26	1.090873
C15	C17	1.387116
C16	C17	1.371310
C17	H28	1.080309

Solvation input


CPCM Dielectric	-0.02064129Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-873.84321424	Eh
Nuclear Repulsion	1243.81613402	Eh
Electronic Energy	-2117.65934826	Eh
One Electron Energy	-3659.22305549	Eh
Two Electron Energy	1541.56370723	Eh
Potential Energy	-1744.29869873	Eh
Kinetic Energy	870.45548449	Eh
Virial Ratio	2.00389190
Dispersion correction	-0.012423364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.40951	27.42925	-1.98026
y	-5.60661	4.60171	-1.00490
z	1.74108	-1.50628	0.23479
μ [Debye]			5.67589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-873.84321424	Eh
Final Single Point Energy	-873.8556376
CPCM Dielectric	-0.02064129	Eh
Nuclear Repulsion	1243.81613402	Eh
Dispersion correction	-0.012423364	Eh

Report data

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