metribuzin_CONF1_octanol

Title:	metribuzin_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/245192
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H14N4OS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

28
metribuzin_CONF1_octanol
S	3.236978	0.006734	0.012942
O	-1.163281	2.117758	0.093609
N	0.812444	1.030725	0.060209
N	-0.423548	-1.340684	-0.007157
N	0.920863	-1.291181	-0.008782
N	1.552304	2.198894	0.097569
C	-2.671002	-0.462343	0.014996
C	-1.164178	-0.285819	0.021732
C	-3.266451	0.199956	-1.235304
C	-3.279297	0.156244	1.281216
C	-3.028882	-1.948315	-0.012028
C	-0.572365	1.057209	0.061972
C	1.501203	-0.138031	0.019933
C	3.687928	-1.738445	-0.048850
H	-3.103950	1.275988	-1.260873
H	-4.345057	0.031783	-1.261027
H	-2.847075	-0.228051	-2.148086
H	-4.355712	-0.026323	1.297156
H	-3.130733	1.232821	1.338264
H	-2.858340	-0.292429	2.183325
H	-4.115400	-2.052867	-0.018447
H	-2.642293	-2.451053	-0.898856
H	-2.650130	-2.480392	0.861155
H	1.233940	2.816437	-0.641355
H	1.395187	2.663562	0.986023
H	4.776800	-1.756950	-0.061531
H	3.317471	-2.218028	-0.951330
H	3.336514	-2.277884	0.827105

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C14	1.803559
S1	C13	1.741815
O2	C12	1.214474
N3	C12	1.385063
N3	N6	1.383260
N3	C13	1.357204
N4	N5	1.345323
N4	C8	1.289227
N5	C13	1.291268
N6	H25	1.014866
N6	H24	1.014260
C7	C9	1.535073
C7	C10	1.534922
C7	C11	1.528699
C7	C8	1.517144
C8	C12	1.468191
C9	H16	1.091941
C9	H17	1.091896
C9	H15	1.088534
C10	H20	1.091931
C10	H18	1.091904
C10	H19	1.088276
C11	H21	1.091556
C11	H23	1.090416
C11	H22	1.090257
C14	H26	1.089103
C14	H28	1.087099
C14	H27	1.087064

Solvation input


CPCM Dielectric	-0.02202041Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1005.74400288	Eh
Nuclear Repulsion	1061.46198931	Eh
Electronic Energy	-2067.20599219	Eh
One Electron Energy	-3483.18651032	Eh
Two Electron Energy	1415.98051814	Eh
Potential Energy	-2008.21840636	Eh
Kinetic Energy	1002.47440348	Eh
Virial Ratio	2.00326153
Dispersion correction	-0.011881496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.31165	16.17244	0.86079
y	-5.29366	5.86378	0.57013
z	-0.09330	0.17857	0.08528
μ [Debye]			2.63328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1005.74400288	Eh
CPCM Dielectric	-0.02202041	Eh
Nuclear Repulsion	1061.46198931	Eh
Dispersion correction	-0.011881496	Eh

Report data

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