mesosulfuron_CONF336_water

Title:	mesosulfuron_CONF336_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428833
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_CONF336_water
S	-0.197400	0.942620	1.292282
S	5.503109	2.873619	-0.617152
O	-1.179256	1.954935	0.947532
O	0.503692	1.025012	2.555063
O	-1.016229	2.546155	-2.173437
O	4.304354	3.701375	-0.534556
O	5.936754	2.449526	-1.943359
O	-1.627782	0.442815	-1.712530
O	0.713878	-1.836118	1.690201
O	-4.973016	-5.388237	0.603694
O	-5.305145	-0.777184	0.218649
N	5.387789	1.494378	0.304454
N	-1.045867	-0.480979	1.217564
N	-1.293061	-2.786447	1.288801
N	-3.124719	-4.088132	0.951336
N	-3.299055	-1.742853	0.747561
C	0.996423	0.851767	-0.013414
C	3.288115	0.580588	-0.679148
C	4.728380	0.341944	-0.310534
C	2.315702	0.595691	0.314312
C	0.615875	1.118144	-1.328306
C	2.912913	0.839845	-1.989363
C	1.591644	1.112530	-2.312016
C	-0.806443	1.323849	-1.736968
C	6.817272	3.728682	0.203259
C	-0.461925	-1.701569	1.419416
C	-2.635655	-2.862240	0.980902
C	-2.341327	2.867094	-2.612414
C	-4.412905	-4.191617	0.656031
C	-4.590967	-1.863836	0.456368
C	-5.222564	-3.093290	0.393586
C	-4.175535	-6.540316	0.865957
C	-4.661700	0.495464	0.245758
H	5.301971	0.028786	-1.180209
H	4.803058	-0.464649	0.417077
H	2.597466	0.410361	1.342310
H	3.654179	0.831812	-2.777408
H	1.324044	1.312645	-3.340765
H	5.015781	1.710802	1.225717
H	-2.030720	-0.463197	0.914268
H	7.724649	3.132657	0.163091
H	6.537010	3.921378	1.237036
H	6.966953	4.675129	-0.313938
H	-3.061864	2.743830	-1.804264
H	-2.636161	2.255122	-3.463288
H	-2.309763	3.910509	-2.908895
H	-6.270975	-3.191797	0.153941
H	-4.844548	-7.389227	0.757128
H	-3.772734	-6.529977	1.878138
H	-3.357752	-6.636299	0.152632
H	-3.880499	0.560787	-0.510272
H	-5.437174	1.221416	0.018353
H	-4.248579	0.718621	1.229707
H	-0.839576	-3.676592	1.446432

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	1.771527
S1	N13	1.658949
S1	O3	1.451784
S1	O4	1.446698
S2	C25	1.769529
S2	N12	1.662818
S2	O6	1.459115
S2	O7	1.458331
O5	C28	1.432336
O5	C24	1.314742
O8	C24	1.204747
O9	C26	1.214060
O10	C32	1.425498
O10	C29	1.322257
O11	C33	1.426320
O11	C30	1.321882
N12	C19	1.463262
N12	H39	1.016836
N13	C26	1.368054
N13	H40	1.030650
N14	C27	1.379531
N14	C26	1.372883
N14	H54	1.011363
N15	C29	1.325646
N15	C27	1.320178
N16	C30	1.329837
N16	C27	1.321959
C17	C21	1.394530
C17	C20	1.383285
C18	C19	1.505719
C18	C20	1.390244
C18	C22	1.387319
C19	H35	1.088847
C19	H34	1.087846
C20	H36	1.081905
C21	C24	1.494091
C21	C23	1.385584
C22	C23	1.387160
C22	H37	1.081922
C23	H38	1.081656
C25	H43	1.088880
C25	H42	1.088289
C25	H41	1.086367
C28	H44	1.089713
C28	H45	1.088772
C28	H46	1.085178
C29	C31	1.389513
C30	C31	1.383623
C31	H47	1.079953
C32	H49	1.089434
C32	H50	1.089410
C32	H48	1.086311
C33	H53	1.090240
C33	H51	1.089093
C33	H52	1.086315

Solvation input


CPCM Dielectric	-0.07340328Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2407.87440755	Eh
Nuclear Repulsion	4055.48814900	Eh
Electronic Energy	-6463.36255656	Eh
One Electron Energy	-11376.23081239	Eh
Two Electron Energy	4912.86825583	Eh
Potential Energy	-4807.49187739	Eh
Kinetic Energy	2399.61746983	Eh
Virial Ratio	2.00344094
Dispersion correction	-0.032344630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58478	-0.40759	0.17719
y	-1.10851	-0.39228	-1.50079
z	-5.36221	4.88305	-0.47917
μ [Debye]			4.02967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87440755	Eh
Final Single Point Energy	-2407.90675218
CPCM Dielectric	-0.07340328	Eh
Nuclear Repulsion	4055.488149	Eh
Dispersion correction	-0.032344630	Eh

Report data

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