triasulfuron_CONF5_octanol

Title:	triasulfuron_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428794
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triasulfuron_CONF5_octanol
Cl	1.472538	2.207521	1.329995
S	-1.890993	-0.265950	-1.545557
O	-1.495105	1.603001	0.668501
O	-2.465143	-1.303564	-2.378156
O	-1.529367	1.007524	-2.138284
O	-1.322378	-2.692237	0.058770
O	3.498691	1.021859	-1.493163
N	-0.461323	-0.820074	-0.893916
N	0.890163	-2.313294	0.274107
N	3.119101	-2.215751	0.748168
N	2.148677	-0.599421	-0.652435
N	4.437839	-0.482533	-0.144017
C	-2.950735	-0.028037	-0.160979
C	-2.643686	0.937277	0.809466
C	-4.112288	-0.783810	-0.081091
C	-3.539360	1.127735	1.858443
C	-4.994990	-0.582912	0.965168
C	-4.700349	0.372908	1.925731
C	-1.207132	2.672118	1.554774
C	-0.371964	-1.983874	-0.185837
C	0.076550	3.318200	1.123324
C	2.090976	-1.680835	0.111155
C	4.273628	-1.573033	0.591253
C	3.343785	-0.045193	-0.749946
C	5.462724	-2.143731	1.278427
C	2.378215	1.517706	-2.230404
H	-4.331693	-1.526659	-0.835114
H	-3.344389	1.860021	2.629414
H	0.389647	-0.264085	-1.045640
H	-5.901568	-1.168483	1.027342
H	-5.382602	0.539220	2.749047
H	-1.997406	3.429852	1.510538
H	-1.130448	2.316772	2.586212
H	0.917192	-3.152774	0.840988
H	0.260686	4.193426	1.741343
H	0.045842	3.625341	0.079929
H	5.784400	-3.050298	0.761063
H	6.292188	-1.441358	1.285038
H	5.217167	-2.429928	2.300382
H	2.749898	2.378203	-2.780616
H	2.005333	0.774325	-2.935318
H	1.572002	1.835561	-1.570407

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.795857
S2	C13	1.759748
S2	N8	1.666027
S2	O5	1.450460
S2	O4	1.448969
O3	C19	1.418245
O3	C14	1.335027
O6	C20	1.210329
O7	C26	1.429984
O7	C24	1.309568
N8	C20	1.365207
N8	H29	1.027762
N9	C20	1.383123
N9	C22	1.366934
N9	H34	1.013317
N10	C23	1.330654
N10	C22	1.322483
N11	C22	1.325087
N11	C24	1.320969
N12	C23	1.325435
N12	C24	1.324904
C13	C14	1.402809
C13	C15	1.388085
C14	C16	1.392429
C15	C17	1.383539
C15	H27	1.080978
C16	C18	1.386430
C16	H28	1.081042
C17	C18	1.386754
C17	H30	1.081038
C18	H31	1.082117
C19	C21	1.500470
C19	H32	1.095742
C19	H33	1.093625
C21	H36	1.088095
C21	H35	1.087140
C23	C25	1.487230
C25	H37	1.092248
C25	H39	1.089311
C25	H38	1.086914
C26	H41	1.090211
C26	H42	1.089315
C26	H40	1.086893

Solvation input


CPCM Dielectric	-0.04861791Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2051.61365257	Eh
Nuclear Repulsion	2912.87535456	Eh
Electronic Energy	-4964.48900714	Eh
One Electron Energy	-8609.50514402	Eh
Two Electron Energy	3645.01613689	Eh
Potential Energy	-4096.82497226	Eh
Kinetic Energy	2045.21131969	Eh
Virial Ratio	2.00313040
Dispersion correction	-0.024519193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00659	-0.95585	0.05074
y	4.59315	-2.59476	1.99840
z	6.21367	-3.63047	2.58321
μ [Debye]			8.30243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2051.61365257	Eh
Final Single Point Energy	-2051.63817177
CPCM Dielectric	-0.04861791	Eh
Nuclear Repulsion	2912.87535456	Eh
Dispersion correction	-0.024519193	Eh

Report data

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