tritosulfuron_CONF12_octanol

Title:	tritosulfuron_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426960
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9F6N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
tritosulfuron_CONF12_octanol
S	2.458920	0.176651	1.577316
F	3.371213	2.341128	-1.117795
F	2.644426	1.330944	-2.858527
F	1.457770	1.344800	-1.084866
F	-6.197638	0.213858	-0.656494
F	-5.224156	-1.455966	-1.606076
F	-5.812676	-1.588086	0.458867
O	2.512606	1.621471	1.510686
O	2.872445	-0.490861	2.791124
O	1.093774	-2.455080	1.357293
O	-2.405882	2.714010	0.495200
N	0.861693	-0.195899	1.268984
N	-0.934326	-1.622234	0.848779
N	-3.075519	-1.173525	0.215356
N	-1.603362	0.594895	0.678504
N	-3.808513	1.057625	0.012843
C	3.353042	-0.549939	0.212791
C	3.396556	-0.019576	-1.087963
C	4.043759	-1.713369	0.518575
C	4.144405	-0.691776	-2.043965
C	2.714619	1.253900	-1.526869
C	4.781247	-2.369483	-0.454974
C	4.830155	-1.857904	-1.735381
C	0.403826	-1.478962	1.181583
C	-1.889070	-0.694747	0.574039
C	-3.965699	-0.241182	-0.048332
C	-2.588542	1.428992	0.398262
C	-5.325647	-0.766238	-0.469791
C	-1.142384	3.208701	0.953075
H	4.015205	-2.122494	1.517308
H	4.206391	-0.313530	-3.053758
H	0.205994	0.578138	1.111481
H	5.310393	-3.277715	-0.201275
H	5.400417	-2.358027	-2.506308
H	-1.234165	-2.587267	0.765422
H	-0.341596	2.951479	0.261115
H	-0.908545	2.832775	1.948883
H	-1.250663	4.288617	0.991432

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	1.785866
S1	N12	1.668831
S1	O8	1.447352
S1	O9	1.445650
F2	C21	1.334362
F3	C21	1.335730
F4	C21	1.335402
F5	C28	1.325072
F6	C28	1.333105
F7	C28	1.332305
O10	C24	1.208184
O11	C29	1.432060
O11	C27	1.301550
N12	C24	1.365112
N12	H32	1.026587
N13	C24	1.386339
N13	C25	1.359136
N13	H35	1.013973
N14	C25	1.328737
N14	C26	1.315757
N15	C25	1.325035
N15	C27	1.320921
N16	C27	1.332213
N16	C26	1.309713
C17	C18	1.405397
C17	C19	1.387142
C18	C21	1.509774
C18	C20	1.387469
C19	C22	1.386424
C19	H30	1.079660
C20	C23	1.387563
C20	H31	1.080090
C22	C23	1.379691
C22	H33	1.081316
C23	H34	1.081504
C26	C28	1.517488
C29	H37	1.089786
C29	H36	1.089143
C29	H38	1.086008

Solvation input


CPCM Dielectric	-0.03924207Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-2073.01671409	Eh
Nuclear Repulsion	3265.55888057	Eh
Electronic Energy	-5338.57559466	Eh
One Electron Energy	-9351.22832265	Eh
Two Electron Energy	4012.65272799	Eh
Potential Energy	-4139.18442420	Eh
Kinetic Energy	2066.16771011	Eh
Virial Ratio	2.00331483
Dispersion correction	-0.020773781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.38813	-22.16539	1.22274
y	-2.00385	1.40301	-0.60084
z	7.07690	-8.47562	-1.39871
μ [Debye]			4.96302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01671409	Eh
Final Single Point Energy	-2073.03748787
CPCM Dielectric	-0.03924207	Eh
Nuclear Repulsion	3265.55888057	Eh
Dispersion correction	-0.020773781	Eh

Report data

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