bensulfuron_CONF467_octanol

Title:	bensulfuron_CONF467_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427456
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
bensulfuron_CONF467_octanol
S	2.240208	-1.518081	-0.682280
O	2.640365	-0.332670	-1.420924
O	2.902209	-2.779192	-0.930878
O	3.726098	1.331294	0.813676
O	2.496812	2.801745	-0.322692
O	0.193228	-3.592437	0.091181
O	-5.107725	0.515259	0.482601
O	-1.434913	2.157857	-1.825087
N	0.607887	-1.639232	-1.009427
N	-1.535970	-2.199807	-0.315632
N	-3.329722	-0.852406	0.062108
N	-1.467612	-0.016846	-1.119488
C	2.301326	-1.168155	1.086406
C	1.302793	-0.112399	1.456628
C	1.397291	1.238770	1.087651
C	0.151551	-0.541185	2.112601
C	0.330294	2.096793	1.345284
C	-0.892474	0.326707	2.392554
C	-0.808498	1.650503	1.995008
C	2.581031	1.862793	0.429925
C	-0.206800	-2.552199	-0.382804
C	-2.130009	-0.962452	-0.475829
C	-3.908647	0.335529	-0.040407
C	-2.055466	1.172941	-1.206056
C	-3.308681	1.418818	-0.670360
C	4.917630	1.821840	0.199056
C	-5.736960	-0.573289	1.152344
C	-0.195537	1.900002	-2.479027
H	3.340598	-0.914672	1.292920
H	2.085156	-2.108555	1.593650
H	0.070220	-1.578569	2.413391
H	0.145819	-0.771285	-1.322393
H	0.398965	3.134335	1.047400
H	-1.768287	-0.037443	2.912933
H	-1.620249	2.336872	2.193969
H	-2.117181	-2.884225	0.150776
H	-3.787389	2.384465	-0.743380
H	5.727056	1.212961	0.591679
H	4.881154	1.716355	-0.884894
H	5.095719	2.865663	0.457113
H	-5.908555	-1.416297	0.482797
H	-5.155101	-0.910114	2.010721
H	-6.693931	-0.190712	1.497644
H	0.114601	2.849838	-2.906241
H	0.573815	1.562732	-1.787086
H	-0.313035	1.169775	-3.280645

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	C13	1.804005
S1	N9	1.669184
S1	O2	1.452900
S1	O3	1.445838
O4	C26	1.427635
O4	C20	1.319445
O5	C20	1.206298
O6	C21	1.211107
O7	C27	1.424580
O7	C23	1.320465
O8	C28	1.424844
O8	C24	1.318463
N9	C21	1.374729
N9	H32	1.031885
N10	C22	1.381880
N10	C21	1.376730
N10	H36	1.011816
N11	C23	1.325463
N11	C22	1.319393
N12	C24	1.329910
N12	C22	1.321831
C13	C14	1.499584
C13	H30	1.090128
C13	H29	1.089490
C14	C15	1.403827
C14	C16	1.392665
C15	C20	1.491056
C15	C17	1.393220
C16	C18	1.386217
C16	H31	1.083169
C17	C19	1.384978
C17	H33	1.081639
C18	C19	1.384749
C18	H34	1.081872
C19	H35	1.081493
C23	C25	1.389358
C24	C25	1.384909
C25	H37	1.080263
C26	H40	1.089897
C26	H39	1.089681
C26	H38	1.086304
C27	H42	1.090331
C27	H41	1.090138
C27	H43	1.086918
C28	H46	1.090701
C28	H45	1.088318
C28	H44	1.086686

Solvation input


CPCM Dielectric	-0.04229785Eh
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	-1764.52974238	Eh
Nuclear Repulsion	3173.60385777	Eh
Electronic Energy	-4938.13360014	Eh
One Electron Energy	-8730.04848120	Eh
Two Electron Energy	3791.91488106	Eh
Potential Energy	-3522.67216768	Eh
Kinetic Energy	1758.14242531	Eh
Virial Ratio	2.00363299
Dispersion correction	-0.033790425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.56362	2.11228	-2.45133
y	8.31041	-7.03321	1.27720
z	5.45749	-3.46353	1.99396
μ [Debye]			8.66308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52974238	Eh
Final Single Point Energy	-1764.5635328
CPCM Dielectric	-0.04229785	Eh
Nuclear Repulsion	3173.60385777	Eh
Dispersion correction	-0.033790425	Eh

Report data

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