mesosulfuron_CONF290_octanol

Title:	mesosulfuron_CONF290_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428887
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF290_octanol
S	-0.253977	1.023909	-1.640805
S	5.711164	0.256233	-0.488927
O	0.686102	0.720967	-2.695964
O	-1.431810	1.821239	-1.927966
O	-1.992211	3.760948	0.621377
O	5.942784	-0.228799	0.864085
O	6.839818	0.495188	-1.374826
O	-2.235769	1.568816	1.000221
O	1.142254	-1.348161	-0.555590
O	-3.986805	-5.027540	1.919956
O	-5.141794	-1.167582	-0.381640
N	4.858996	1.656690	-0.398281
N	-0.865303	-0.388033	-1.013960
N	-0.730984	-2.422165	0.094011
N	-2.354971	-3.724962	1.000038
N	-2.944700	-1.756625	-0.158633
C	0.626954	1.771188	-0.295605
C	2.740892	2.275569	0.724671
C	4.242875	2.159619	0.805521
C	2.010016	1.684749	-0.294205
C	-0.059509	2.473131	0.690315
C	2.060889	2.981118	1.711017
C	0.681087	3.090875	1.689508
C	-1.550372	2.530833	0.769118
C	4.632764	-0.896515	-1.297743
C	-0.068262	-1.376881	-0.503850
C	-2.074760	-2.631944	0.315358
C	-3.405422	3.967342	0.705376
C	-3.638769	-3.954824	1.233702
C	-4.229852	-2.003023	0.077566
C	-4.652164	-3.113964	0.788610
C	-2.966665	-5.899914	2.397629
C	-4.724639	-0.021304	-1.119316
H	4.499376	1.509964	1.643459
H	4.670121	3.134919	1.046117
H	2.520263	1.164647	-1.091606
H	2.613753	3.459130	2.510724
H	0.178964	3.650832	2.467523
H	5.078851	2.325968	-1.124337
H	-1.880313	-0.461359	-0.853406
H	3.733263	-1.047218	-0.705389
H	5.163301	-1.843353	-1.396903
H	4.375626	-0.522229	-2.286657
H	-3.793516	3.679712	1.682069
H	-3.930257	3.414928	-0.074063
H	-3.558716	5.031755	0.554095
H	-5.696098	-3.311581	0.983590
H	-2.393476	-6.337854	1.580243
H	-3.485141	-6.690511	2.933845
H	-2.286170	-5.390893	3.080458
H	-4.114329	0.645370	-0.510543
H	-4.184247	-0.297460	-2.025565
H	-5.638695	0.495803	-1.399525
H	-0.122194	-3.135099	0.474150

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	C17	1.773141
S1	N13	1.661395
S1	O4	1.451030
S1	O3	1.445297
S2	C25	1.773685
S2	N12	1.641855
S2	O6	1.455866
S2	O7	1.454571
O5	C28	1.430671
O5	C24	1.315383
O8	C24	1.203601
O9	C26	1.211962
O10	C32	1.424743
O10	C29	1.320149
O11	C33	1.425531
O11	C30	1.319269
N12	C19	1.442803
N12	H39	1.011645
N13	C26	1.368688
N13	H40	1.030242
N14	C27	1.377946
N14	C26	1.374502
N14	H54	1.011635
N15	C29	1.324980
N15	C27	1.319846
N16	C30	1.329706
N16	C27	1.321986
C17	C21	1.391400
C17	C20	1.385761
C18	C19	1.508620
C18	C22	1.390353
C18	C20	1.386130
C19	H35	1.091621
C19	H34	1.090864
C20	H36	1.080142
C21	C24	1.494059
C21	C23	1.388696
C22	C23	1.384328
C22	H37	1.083368
C23	H38	1.082121
C25	H42	1.089864
C25	H43	1.088192
C25	H41	1.087519
C28	H45	1.090018
C28	H44	1.089622
C28	H46	1.085983
C29	C31	1.390008
C30	C31	1.384962
C31	H47	1.080217
C32	H48	1.090164
C32	H50	1.090152
C32	H49	1.086917
C33	H52	1.090675
C33	H51	1.089742
C33	H53	1.086929

Solvation input


CPCM Dielectric	-0.05507814Eh
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	-2407.87465718	Eh
Nuclear Repulsion	4086.96096722	Eh
Electronic Energy	-6494.83562440	Eh
One Electron Energy	-11437.39554724	Eh
Two Electron Energy	4942.55992284	Eh
Potential Energy	-4807.48781988	Eh
Kinetic Energy	2399.61316271	Eh
Virial Ratio	2.00344284
Dispersion correction	-0.032628749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.33065	5.39858	-2.93207
y	-0.30365	1.08832	0.78467
z	7.32339	-5.25904	2.06435
μ [Debye]			9.33025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87465718	Eh
Final Single Point Energy	-2407.90728593
CPCM Dielectric	-0.05507814	Eh
Nuclear Repulsion	4086.96096722	Eh
Dispersion correction	-0.032628749	Eh

Report data

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