primisulfuron_CONF103_water

Title:	primisulfuron_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425630
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F4N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
primisulfuron_CONF103_water
S	-2.498488	-0.390210	1.519084
F	0.072427	2.975496	1.608849
F	0.368934	4.400274	0.013309
F	6.743979	-1.520821	-1.374099
F	5.903712	-2.086312	0.534046
O	-2.765399	1.029096	1.376450
O	-2.890043	-1.075624	2.731396
O	-3.309346	1.492925	-2.033309
O	-1.345601	0.730020	-1.286789
O	-0.785086	-2.778035	1.359087
O	1.857031	2.856012	0.271688
O	5.220131	-0.250444	-0.524462
N	-0.845483	-0.511747	1.344263
N	1.103570	-1.673220	0.819856
N	1.447663	0.615977	0.557405
N	3.154537	-0.958974	0.161706
C	-3.211280	-1.246666	0.139429
C	-3.267742	-0.652787	-1.124125
C	-3.826616	-2.463309	0.384636
C	-3.955495	-1.306119	-2.136398
C	-4.491640	-3.112686	-0.644905
C	-4.557701	-2.534290	-1.900001
C	-2.531031	0.598118	-1.465269
C	-0.221875	-1.718139	1.187852
C	1.921370	-0.618395	0.500460
C	2.286953	1.584885	0.232712
C	3.961849	0.030478	-0.156188
C	3.595066	1.366182	-0.142649
C	-2.691994	2.704001	-2.487518
C	0.501217	3.111214	0.341328
C	5.607146	-1.569900	-0.670321
H	-3.804314	-2.907891	1.368296
H	-0.335538	0.333256	1.075526
H	-4.009433	-0.867129	-3.123009
H	-4.962653	-4.066697	-0.455433
H	-5.079952	-3.034961	-2.703136
H	1.535910	-2.585219	0.745730
H	4.268569	2.163887	-0.416759
H	-2.278199	3.269907	-1.653339
H	-3.482968	3.282297	-2.953395
H	-1.910250	2.499983	-3.217216
H	-0.093771	2.487942	-0.324658
H	4.875512	-2.196045	-1.176482

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	1.773425
S1	N13	1.666661
S1	O6	1.451212
S1	O7	1.446654
F2	C30	1.344950
F3	C30	1.336702
F4	C31	1.337947
F5	C31	1.343552
O8	C29	1.433225
O8	C23	1.314961
O9	C23	1.206026
O10	C24	1.212397
O11	C30	1.381380
O11	C26	1.342429
O12	C31	1.382758
O12	C27	1.340827
N13	C24	1.367016
N13	H33	1.022885
N14	C24	1.376315
N14	C25	1.372394
N14	H37	1.012005
N15	C25	1.323373
N15	C26	1.322352
N16	C25	1.323423
N16	C27	1.315988
C17	C18	1.397301
C17	C19	1.385274
C18	C23	1.491270
C18	C20	1.387279
C19	C21	1.387048
C19	H32	1.079693
C20	C22	1.388143
C20	H34	1.081214
C21	C22	1.383536
C21	H35	1.080690
C22	H36	1.080946
C26	C28	1.378364
C27	C28	1.385214
C28	H38	1.079387
C29	H39	1.089647
C29	H41	1.088672
C29	H40	1.084946
C30	H42	1.089044
C31	H43	1.087908

Solvation input


CPCM Dielectric	-0.05126032Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2122.26340726	Eh
Nuclear Repulsion	3583.70447251	Eh
Electronic Energy	-5705.96787977	Eh
One Electron Energy	-10050.13303171	Eh
Two Electron Energy	4344.16515194	Eh
Potential Energy	-4237.31629295	Eh
Kinetic Energy	2115.05288569	Eh
Virial Ratio	2.00340914
Dispersion correction	-0.025111909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.84914	26.88156	0.03243
y	-4.72575	4.33409	-0.39167
z	-13.18870	9.03769	-4.15101
μ [Debye]			10.59822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26340726	Eh
Final Single Point Energy	-2122.28851917
CPCM Dielectric	-0.05126032	Eh
Nuclear Repulsion	3583.70447251	Eh
Dispersion correction	-0.025111909	Eh

Report data

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