primisulfuron_CONF99_octanol

Title:	primisulfuron_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425634
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_CONF99_octanol
S	-1.628423	-2.290152	0.872060
F	2.699749	4.798883	3.026592
F	3.163231	6.212638	1.457557
F	3.271079	-1.766121	-2.338133
F	2.413526	-2.118934	-0.387274
O	-2.080201	-2.748489	2.165489
O	-0.821855	-3.154589	0.031546
O	-1.606385	-2.715072	-2.998244
O	-0.736213	-0.896460	-2.026813
O	-2.194296	0.227844	2.302006
O	3.187030	4.112358	0.968339
O	3.229748	-0.118029	-0.947925
N	-0.684931	-0.929344	1.065706
N	-0.279665	1.265261	1.729694
N	1.456682	2.670290	1.350352
N	1.463297	0.530359	0.365418
C	-3.030193	-1.746687	-0.062520
C	-2.927214	-1.588847	-1.444705
C	-4.237191	-1.566444	0.593367
C	-4.060807	-1.240889	-2.163307
C	-5.357456	-1.199843	-0.137341
C	-5.268389	-1.037077	-1.509653
C	-1.625007	-1.697379	-2.169322
C	-1.126964	0.178575	1.734510
C	0.925877	1.481106	1.114465
C	2.612469	2.919085	0.773986
C	2.629772	0.810306	-0.192570
C	3.282425	2.016297	-0.035232
C	-0.401931	-2.939069	-3.739395
C	2.530191	5.063587	1.720237
C	2.518012	-1.216040	-1.379088
H	-4.315807	-1.713753	1.660542
H	0.195424	-0.878793	0.547768
H	-4.002666	-1.114376	-3.236277
H	-6.299565	-1.049625	0.371244
H	-6.142491	-0.755313	-2.080826
H	-0.625275	2.049879	2.267782
H	4.228963	2.236928	-0.505640
H	-0.608008	-3.781649	-4.392432
H	0.419282	-3.199263	-3.071244
H	-0.130272	-2.071940	-4.339612
H	1.468998	5.157367	1.494047
H	1.530759	-0.971482	-1.768824

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	1.770241
S1	N13	1.667176
S1	O7	1.450609
S1	O6	1.444692
F2	C30	1.343645
F3	C30	1.337931
F4	C31	1.337709
F5	C31	1.345299
O8	C29	1.431848
O8	C23	1.312691
O9	C23	1.204880
O10	C24	1.209825
O11	C30	1.378994
O11	C26	1.338579
O12	C31	1.377715
O12	C27	1.338782
N13	C24	1.367544
N13	H33	1.022663
N14	C24	1.377979
N14	C25	1.370557
N14	H37	1.012230
N15	C25	1.323463
N15	C26	1.315272
N16	C25	1.324315
N16	C27	1.323021
C17	C18	1.394974
C17	C19	1.385467
C18	C23	1.494186
C18	C20	1.386541
C19	C21	1.386840
C19	H32	1.080159
C20	C22	1.388185
C20	H34	1.081966
C21	C22	1.384798
C21	H35	1.081108
C22	H36	1.081519
C26	C28	1.385172
C27	C28	1.380263
C28	H38	1.079767
C29	H40	1.090191
C29	H41	1.089023
C29	H39	1.085756
C30	H42	1.089076
C31	H43	1.089207

Solvation input


CPCM Dielectric	-0.04158782Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2122.26863549	Eh
Nuclear Repulsion	3578.50546152	Eh
Electronic Energy	-5700.77409701	Eh
One Electron Energy	-10039.58047076	Eh
Two Electron Energy	4338.80637375	Eh
Potential Energy	-4237.34715195	Eh
Kinetic Energy	2115.07851646	Eh
Virial Ratio	2.00339946
Dispersion correction	-0.025163025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.07427	22.94737	-1.12690
y	-12.30279	14.13085	1.82806
z	-14.21830	11.32627	-2.89202
μ [Debye]			9.15595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26863549	Eh
Final Single Point Energy	-2122.29379852
CPCM Dielectric	-0.04158782	Eh
Nuclear Repulsion	3578.50546152	Eh
Dispersion correction	-0.025163025	Eh

Report data

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