bensulfuron_CONF522_water

Title:	bensulfuron_CONF522_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427371
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_CONF522_water
S	1.483328	-0.836743	0.084402
O	2.282758	-1.826459	0.780649
O	1.801041	0.571800	0.258789
O	2.642707	2.713198	-1.966199
O	0.943920	1.487367	-2.725701
O	-0.377453	-3.176690	0.295052
O	-2.304579	2.569839	1.883764
O	-5.765836	-0.222152	3.216043
N	-0.106614	-0.933913	0.558313
N	-2.070534	-1.980558	1.193630
N	-2.164386	0.315124	1.538749
N	-3.920249	-1.113380	2.201134
C	1.467146	-1.227762	-1.669250
C	2.793622	-0.828528	-2.241423
C	3.115879	0.502802	-2.541515
C	3.769291	-1.807485	-2.385904
C	4.395032	0.816117	-2.992156
C	5.036175	-1.491031	-2.852374
C	5.348861	-0.176300	-3.157214
C	2.107973	1.592609	-2.418361
C	-0.810163	-2.101027	0.656739
C	-2.739288	-0.868840	1.664787
C	-2.838381	1.365177	1.996344
C	-4.578453	-0.056668	2.658992
C	-4.083127	1.240506	2.586209
C	1.772376	3.837354	-1.822253
C	-1.030112	2.704016	1.256325
C	-6.313814	-1.534799	3.311613
H	0.623389	-0.703826	-2.110102
H	1.297101	-2.300416	-1.752685
H	3.530547	-2.833252	-2.136705
H	-0.585493	-0.068272	0.853982
H	4.651803	1.838711	-3.231961
H	5.777070	-2.270110	-2.969267
H	6.334625	0.081651	-3.519272
H	-2.573740	-2.853867	1.277467
H	-4.632963	2.090750	2.961919
H	2.384653	4.639077	-1.421361
H	1.354745	4.145459	-2.780106
H	0.961655	3.622735	-1.125759
H	-0.810663	3.767842	1.264730
H	-0.251128	2.180400	1.810524
H	-1.053785	2.353069	0.223998
H	-6.465930	-1.980540	2.329177
H	-5.686468	-2.191625	3.913298
H	-7.276044	-1.413926	3.801252

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	1.796790
S1	N9	1.661911
S1	O3	1.454423
S1	O2	1.450305
O4	C26	1.428959
O4	C20	1.321405
O5	C20	1.208533
O6	C21	1.214540
O7	C27	1.426867
O7	C23	1.322433
O8	C28	1.425642
O8	C24	1.321957
N9	C21	1.366318
N9	H32	1.032511
N10	C22	1.380267
N10	C21	1.375245
N10	H36	1.011392
N11	C23	1.329012
N11	C22	1.322183
N12	C24	1.326464
N12	C22	1.319900
C13	C14	1.498769
C13	H30	1.089249
C13	H29	1.086639
C14	C15	1.402264
C14	C16	1.389662
C15	C20	1.489537
C15	C17	1.391932
C16	C18	1.386626
C16	H31	1.082265
C17	C19	1.386335
C17	H33	1.081266
C18	C19	1.385358
C18	H34	1.081459
C19	H35	1.081367
C23	C25	1.383068
C24	C25	1.390434
C25	H37	1.079997
C26	H40	1.090153
C26	H39	1.089416
C26	H38	1.085522
C27	H43	1.090607
C27	H42	1.090012
C27	H41	1.086257
C28	H45	1.089499
C28	H44	1.089498
C28	H46	1.086390

Solvation input


CPCM Dielectric	-0.05217249Eh
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	-1764.53105475	Eh
Nuclear Repulsion	2934.82194801	Eh
Electronic Energy	-4699.35300276	Eh
One Electron Energy	-8253.78238648	Eh
Two Electron Energy	3554.42938373	Eh
Potential Energy	-3522.65212949	Eh
Kinetic Energy	1758.12107474	Eh
Virial Ratio	2.00364593
Dispersion correction	-0.024792533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.61888	1.02265	-1.59623
y	8.18328	-6.82177	1.36151
z	-2.78465	2.31289	-0.47175
μ [Debye]			5.46587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53105475	Eh
Final Single Point Energy	-1764.55584728
CPCM Dielectric	-0.05217249	Eh
Nuclear Repulsion	2934.82194801	Eh
Dispersion correction	-0.024792533	Eh

Report data

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