sulfosulfuron_CONF245_octanol

Title:	sulfosulfuron_CONF245_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425750
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N6O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
sulfosulfuron_CONF245_octanol
S	-0.915403	-1.167025	2.309919
S	-1.399381	1.818718	0.270472
O	0.271452	-0.373982	2.009139
O	-1.536389	-1.057903	3.623078
O	-1.096565	2.209639	1.627515
O	-2.076703	2.747575	-0.606444
O	-0.872846	0.495845	-2.248561
O	3.988346	1.625507	1.570859
O	5.715147	-1.047555	-1.806947
N	-3.428633	0.050624	-0.471610
N	-3.092228	-1.705149	0.868116
N	0.059488	1.394445	-0.391761
N	1.343679	0.217610	-1.932760
N	2.647047	0.939990	-0.148009
N	3.525215	-0.409423	-1.871880
C	-2.315467	0.329930	0.296782
C	-2.157343	-0.787669	1.092534
C	-3.865329	-1.200264	-0.083791
C	-0.557312	-2.885550	1.972593
C	-4.058349	0.747416	-1.465457
C	-4.988891	-1.772348	-0.701317
C	0.105613	-3.093522	0.627503
C	-5.140859	0.196412	-2.068430
C	-5.620301	-1.076339	-1.687184
C	0.112932	0.698231	-1.569387
C	2.556453	0.258779	-1.275959
C	3.836901	0.955479	0.445709
C	4.704474	-0.390775	-1.267410
C	4.934313	0.291716	-0.079070
C	2.875258	2.328778	2.119741
C	5.491500	-1.796021	-2.998418
H	0.095275	-3.184679	2.797579
H	-1.493377	-3.434539	2.071133
H	-3.667769	1.713435	-1.730346
H	-5.313663	-2.750932	-0.377659
H	0.276886	-4.159785	0.484561
H	1.070307	-2.593754	0.571996
H	-0.515443	-2.750145	-0.199966
H	-5.629954	0.755594	-2.852476
H	-6.485828	-1.493803	-2.182546
H	1.346610	-0.302136	-2.801742
H	5.899676	0.301533	0.405657
H	3.246859	2.802890	3.024588
H	2.060568	1.654437	2.383069
H	2.509816	3.098730	1.439142
H	6.439800	-2.276718	-3.224981
H	5.207563	-1.153593	-3.832314
H	4.727864	-2.561484	-2.858309
H	0.908855	1.453241	0.187114

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	C19	1.787553
S1	C17	1.779987
S1	O3	1.458770
S1	O4	1.456680
S2	C16	1.748255
S2	N12	1.657365
S2	O6	1.445864
S2	O5	1.444328
O7	C25	1.214082
O8	C30	1.426473
O8	C27	1.318270
O9	C31	1.424718
O9	C28	1.320576
N10	C16	1.381150
N10	C18	1.380517
N10	C20	1.367404
N11	C17	1.328963
N11	C18	1.326168
N12	C25	1.369077
N12	H49	1.029552
N13	C26	1.379820
N13	C25	1.370319
N13	H41	1.012558
N14	C27	1.329847
N14	C26	1.320805
N15	C28	1.325286
N15	C26	1.319134
C16	C17	1.381033
C18	C21	1.403927
C19	C22	1.513932
C19	H32	1.093595
C19	H33	1.089641
C20	C23	1.356101
C20	H34	1.075133
C21	C24	1.361999
C21	H35	1.080675
C22	H38	1.090102
C22	H36	1.089350
C22	H37	1.087880
C23	C24	1.412483
C23	H39	1.080105
C24	H40	1.081109
C27	C29	1.385744
C28	C29	1.389522
C29	H42	1.080270
C30	H45	1.090683
C30	H44	1.089861
C30	H43	1.087022
C31	H47	1.090283
C31	H48	1.090277
C31	H46	1.087048

Solvation input


CPCM Dielectric	-0.04924135Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-2272.21803561	Eh
Nuclear Repulsion	3841.64936202	Eh
Electronic Energy	-6113.86739763	Eh
One Electron Energy	-10761.58073547	Eh
Two Electron Energy	4647.71333785	Eh
Potential Energy	-4536.77697850	Eh
Kinetic Energy	2264.55894289	Eh
Virial Ratio	2.00338216
Dispersion correction	-0.030746179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.15220	-10.63230	0.51990
y	-13.90559	11.33980	-2.56579
z	-6.59050	3.52373	-3.06677
μ [Debye]			10.24903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21803561	Eh
Final Single Point Energy	-2272.24878179
CPCM Dielectric	-0.04924135	Eh
Nuclear Repulsion	3841.64936202	Eh
Dispersion correction	-0.030746179	Eh

Report data

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