primisulfuron_CONF101_water

Title:	primisulfuron_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425632
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_CONF101_water
S	-2.573113	-0.311058	1.538004
F	0.194162	3.049494	1.880613
F	0.243867	4.421780	0.212242
F	6.396152	-1.585874	-1.786266
F	5.788303	-2.077684	0.228352
O	-2.804918	1.105391	1.317054
O	-3.075789	-0.939611	2.739869
O	-3.125321	1.470524	-2.064575
O	-1.190010	0.710470	-1.240429
O	-0.862702	-2.722382	1.583933
O	1.746657	2.872254	0.284110
O	4.983564	-0.278910	-0.808918
N	-0.913119	-0.456310	1.500284
N	1.032129	-1.636646	1.019126
N	1.368401	0.643923	0.680221
N	3.005132	-0.954446	0.123532
C	-3.172217	-1.218557	0.136420
C	-3.118588	-0.670415	-1.147303
C	-3.795514	-2.433587	0.370433
C	-3.706593	-1.366302	-2.193427
C	-4.357028	-3.127280	-0.691189
C	-4.313971	-2.593958	-1.967618
C	-2.368105	0.578944	-1.465333
C	-0.295005	-1.670436	1.383218
C	1.819259	-0.596680	0.588343
C	2.163279	1.597687	0.226255
C	3.775336	0.020744	-0.310541
C	3.415387	1.358337	-0.298489
C	-2.501036	2.691435	-2.480980
C	0.419534	3.143387	0.557690
C	5.350571	-1.604469	-0.952241
H	-3.856049	-2.842171	1.368180
H	-0.376407	0.374122	1.233155
H	-3.674692	-0.962132	-3.196079
H	-4.833909	-4.080253	-0.511260
H	-4.756832	-3.128965	-2.796093
H	1.459030	-2.551387	0.945953
H	4.054308	2.143000	-0.674519
H	-3.272879	3.259558	-2.989537
H	-1.675098	2.502566	-3.164801
H	-2.145198	3.261161	-1.622667
H	-0.275880	2.506854	0.011798
H	4.563803	-2.246300	-1.343074

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	1.773955
S1	N13	1.666764
S1	O6	1.452198
S1	O7	1.446458
F2	C30	1.345263
F3	C30	1.335845
F4	C31	1.337603
F5	C31	1.345118
O8	C29	1.433091
O8	C23	1.314299
O9	C23	1.206561
O10	C24	1.212088
O11	C30	1.381888
O11	C26	1.342178
O12	C31	1.382875
O12	C27	1.340890
N13	C24	1.367432
N13	H33	1.024224
N14	C24	1.376586
N14	C25	1.373564
N14	H37	1.012102
N15	C25	1.323182
N15	C26	1.321961
N16	C25	1.323004
N16	C27	1.316294
C17	C18	1.396882
C17	C19	1.385482
C18	C23	1.491732
C18	C20	1.387222
C19	C21	1.386921
C19	H32	1.079863
C20	C22	1.388178
C20	H34	1.081518
C21	C22	1.384037
C21	H35	1.080716
C22	H36	1.081078
C26	C28	1.378557
C27	C28	1.385231
C28	H38	1.079497
C29	H41	1.089913
C29	H40	1.088787
C29	H39	1.084959
C30	H42	1.089391
C31	H43	1.087980

Solvation input


CPCM Dielectric	-0.04970423Eh
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	-2122.26197519	Eh
Nuclear Repulsion	3603.41488139	Eh
Electronic Energy	-5725.67685658	Eh
One Electron Energy	-10089.35147519	Eh
Two Electron Energy	4363.67461861	Eh
Potential Energy	-4237.30582069	Eh
Kinetic Energy	2115.04384549	Eh
Virial Ratio	2.00341276
Dispersion correction	-0.025654401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.66181	25.76042	0.09861
y	-5.01787	4.48047	-0.53740
z	-12.82413	8.71867	-4.10545
μ [Debye]			10.52724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26197519	Eh
Final Single Point Energy	-2122.28762959
CPCM Dielectric	-0.04970423	Eh
Nuclear Repulsion	3603.41488139	Eh
Dispersion correction	-0.025654401	Eh

Report data

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