bensulfuron_CONF533_water

Title:	bensulfuron_CONF533_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427367
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_CONF533_water
S	1.326503	-2.825423	0.037829
O	1.799484	-3.763718	-0.958559
O	0.757997	-3.322387	1.277600
O	0.949465	1.869531	-1.019789
O	2.899825	0.813755	-1.234126
O	0.924345	-1.579841	-2.709473
O	-2.474078	0.222120	2.215382
O	-3.502794	3.234913	-1.162248
N	0.109935	-1.878992	-0.596664
N	-0.888038	-0.394759	-2.067626
N	-1.718935	-0.133483	0.086174
N	-2.229064	1.396458	-1.634265
C	2.654029	-1.667022	0.414339
C	2.162354	-0.569776	1.307909
C	1.711781	0.671588	0.832817
C	2.054392	-0.841890	2.668334
C	1.127516	1.579122	1.715131
C	1.504738	0.080079	3.545184
C	1.022335	1.286906	3.064550
C	1.928427	1.103397	-0.574759
C	0.119998	-1.308550	-1.844393
C	-1.641925	0.317771	-1.153442
C	-2.392167	0.613819	0.955821
C	-2.905912	2.126300	-0.758441
C	-3.017747	1.790944	0.586003
C	1.083326	2.412671	-2.335689
C	-1.866361	-1.009970	2.596117
C	-3.364988	3.638019	-2.522584
H	3.064944	-1.337636	-0.536399
H	3.411855	-2.278889	0.908875
H	2.409319	-1.790324	3.048929
H	-0.587914	-1.504234	0.065775
H	0.771854	2.533716	1.353854
H	1.439808	-0.153786	4.598971
H	0.575745	2.006246	3.736841
H	-0.871954	0.004694	-2.997222
H	-3.563028	2.401366	1.290529
H	0.162357	2.952726	-2.529980
H	1.924867	3.102273	-2.390449
H	1.210055	1.630718	-3.084076
H	-0.789040	-0.996959	2.435416
H	-2.056926	-1.116554	3.660198
H	-2.308561	-1.855266	2.068859
H	-3.805065	2.912335	-3.205397
H	-3.902656	4.578294	-2.604997
H	-2.320695	3.798050	-2.790476

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	1.801660
S1	N9	1.666839
S1	O3	1.451621
S1	O2	1.448067
O4	C26	1.429865
O4	C20	1.320371
O5	C20	1.209244
O6	C21	1.211997
O7	C27	1.425596
O7	C23	1.321602
O8	C28	1.425482
O8	C24	1.322252
N9	C21	1.371981
N9	H32	1.032600
N10	C22	1.382670
N10	C21	1.378762
N10	H36	1.011914
N11	C23	1.329657
N11	C22	1.321442
N12	C24	1.325843
N12	C22	1.318897
C13	C14	1.498052
C13	H30	1.092359
C13	H29	1.086853
C14	C15	1.403465
C14	C16	1.391567
C15	C20	1.488175
C15	C17	1.394081
C16	C18	1.386006
C16	H31	1.081828
C17	C19	1.384697
C17	H33	1.080864
C18	C19	1.385696
C18	H34	1.081377
C19	H35	1.081142
C23	C25	1.383380
C24	C25	1.390144
C25	H37	1.079955
C26	H40	1.089768
C26	H39	1.089376
C26	H38	1.085169
C27	H43	1.089985
C27	H41	1.089318
C27	H42	1.086252
C28	H46	1.089919
C28	H44	1.089274
C28	H45	1.086276

Solvation input


CPCM Dielectric	-0.05541197Eh
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	-1764.52808146	Eh
Nuclear Repulsion	3196.28529910	Eh
Electronic Energy	-4960.81338056	Eh
One Electron Energy	-8775.34661911	Eh
Two Electron Energy	3814.53323855	Eh
Potential Energy	-3522.66265530	Eh
Kinetic Energy	1758.13457384	Eh
Virial Ratio	2.00363653
Dispersion correction	-0.034262982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.74383	2.72897	-2.01486
y	14.30943	-10.34429	3.96514
z	3.18404	-1.49608	1.68796
μ [Debye]			12.09190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52808146	Eh
Final Single Point Energy	-1764.56234444
CPCM Dielectric	-0.05541197	Eh
Nuclear Repulsion	3196.2852991	Eh
Dispersion correction	-0.034262982	Eh

Report data

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