bensulfuron_CONF510_octanol

Title:	bensulfuron_CONF510_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427439
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_CONF510_octanol
S	1.400211	-1.820760	-0.581849
O	0.906057	-1.400403	-1.882350
O	1.611028	-3.227976	-0.308786
O	1.997391	0.985535	-3.750619
O	3.614605	-0.366541	-3.023749
O	1.166674	-1.960263	2.411002
O	-3.367678	0.737347	-0.986728
O	-5.086777	0.523411	3.320390
N	0.270412	-1.190903	0.468383
N	-0.885187	-1.021247	2.471565
N	-2.115457	-0.135165	0.710416
N	-2.980475	-0.247159	2.900329
C	2.913921	-0.942559	-0.194596
C	2.744464	0.539511	-0.302401
C	2.643322	1.217209	-1.524587
C	2.629461	1.264927	0.877932
C	2.441365	2.594565	-1.533379
C	2.449449	2.639122	0.863176
C	2.356729	3.306257	-0.347112
C	2.808056	0.508649	-2.824406
C	0.251538	-1.434733	1.813962
C	-2.041127	-0.442696	1.994229
C	-3.248255	0.417046	0.287820
C	-4.104105	0.305523	2.466863
C	-4.309024	0.669711	1.140356
C	2.081637	0.410115	-5.053584
C	-2.285385	0.463125	-1.872845
C	-4.913512	0.150336	4.684701
H	3.657128	-1.352556	-0.878227
H	3.192482	-1.241993	0.815925
H	2.693844	0.746209	1.826362
H	-0.550711	-0.719314	0.063114
H	2.370441	3.127673	-2.471786
H	2.380639	3.183247	1.795621
H	2.218729	4.378838	-0.372397
H	-0.878090	-1.203380	3.466611
H	-5.231418	1.116009	0.799445
H	3.066205	0.560016	-5.496165
H	1.851976	-0.654973	-5.032701
H	1.337213	0.924441	-5.654781
H	-2.069866	-0.604080	-1.928779
H	-2.612859	0.805726	-2.850655
H	-1.384822	1.010844	-1.592824
H	-5.843505	0.415818	5.180222
H	-4.743191	-0.920613	4.792377
H	-4.091721	0.693595	5.150716

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	1.792350
S1	N9	1.666179
S1	O2	1.453338
S1	O3	1.448884
O4	C26	1.426858
O4	C20	1.320026
O5	C20	1.206738
O6	C21	1.212482
O7	C27	1.425398
O7	C23	1.319594
O8	C28	1.424974
O8	C24	1.319707
N9	C21	1.367623
N9	H32	1.029991
N10	C22	1.377958
N10	C21	1.376792
N10	H36	1.011602
N11	C23	1.329194
N11	C22	1.322224
N12	C24	1.325102
N12	C22	1.319707
C13	C14	1.495617
C13	H30	1.090142
C13	H29	1.089865
C14	C15	1.401158
C14	C16	1.390194
C15	C20	1.489538
C15	C17	1.392111
C16	C18	1.386014
C16	H31	1.082928
C17	C19	1.385965
C17	H33	1.081592
C18	C19	1.385086
C18	H34	1.081786
C19	H35	1.081718
C23	C25	1.384156
C24	C25	1.390772
C25	H37	1.079913
C26	H38	1.089827
C26	H39	1.089767
C26	H40	1.086341
C27	H43	1.090606
C27	H41	1.090185
C27	H42	1.086613
C28	H46	1.089789
C28	H45	1.089741
C28	H44	1.086696

Solvation input


CPCM Dielectric	-0.04198159Eh
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	-1764.53600338	Eh
Nuclear Repulsion	2996.58106442	Eh
Electronic Energy	-4761.11706780	Eh
One Electron Energy	-8376.66519436	Eh
Two Electron Energy	3615.54812656	Eh
Potential Energy	-3522.68123831	Eh
Kinetic Energy	1758.14523493	Eh
Virial Ratio	2.00363495
Dispersion correction	-0.025838338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.52355	2.53086	-1.99269
y	10.41004	-7.15796	3.25208
z	-2.61745	3.43331	0.81586
μ [Debye]			9.91381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53600338	Eh
Final Single Point Energy	-1764.56184172
CPCM Dielectric	-0.04198159	Eh
Nuclear Repulsion	2996.58106442	Eh
Dispersion correction	-0.025838338	Eh

Report data

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