flumetsulam_CONF15_octanol

Title:	flumetsulam_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430313
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H9F2N5O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
flumetsulam_CONF15_octanol
S	-0.801219	-1.849119	-0.178528
F	-0.672238	1.668820	-1.196857
F	-4.100556	-0.994422	0.519232
O	-1.273095	-1.943252	1.182791
O	-0.617924	-3.011181	-1.018362
N	2.451463	-0.084894	-0.785794
N	-1.824102	-0.841650	-0.989319
N	1.354873	-0.678877	-1.246403
N	1.364140	-0.687071	1.017703
N	3.468688	0.428503	1.288739
C	0.762660	-1.003916	-0.122232
C	2.465915	-0.094199	0.587426
C	-2.355908	0.293867	-0.347516
C	3.448511	0.480865	-1.504016
C	4.456433	0.973811	0.620866
C	4.472192	1.023362	-0.802659
C	-1.784360	1.555879	-0.467378
C	-3.519046	0.196382	0.408149
C	-2.328609	2.676441	0.122726
C	-4.088851	1.289869	1.026825
C	5.596305	1.555328	1.382749
C	-3.484411	2.528555	0.875324
H	-1.636966	-0.766468	-1.985879
H	3.365138	0.464227	-2.581011
H	5.295849	1.487876	-1.324699
H	-1.856527	3.641765	-0.001403
H	-4.994635	1.174997	1.606856
H	6.532373	1.071188	1.098489
H	5.453201	1.438490	2.454252
H	5.707352	2.617116	1.155905
H	-3.924239	3.395530	1.348969

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	O5	1.445443
S1	O4	1.443855
S1	N7	1.648838
S1	C11	1.778554
F2	C17	1.334807
F3	C18	1.329852
N6	C14	1.352786
N6	N8	1.329468
N6	C12	1.373328
N7	H23	1.016762
N7	C13	1.408591
N8	C11	1.311536
N9	C11	1.327261
N9	C12	1.323081
N10	C12	1.330643
N10	C15	1.311128
C13	C18	1.390476
C13	C17	1.390578
C14	C16	1.354300
C14	H24	1.080345
C15	C16	1.424474
C15	C21	1.489274
C16	H25	1.080143
C17	C19	1.378437
C18	C20	1.379548
C19	C22	1.387138
C19	H26	1.081721
C20	H27	1.081701
C20	C22	1.386594
C21	H28	1.091521
C21	H30	1.091413
C21	H29	1.087313
C22	H31	1.081404

Solvation input


CPCM Dielectric	-0.04616181Eh
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	-1484.88804533	Eh
Nuclear Repulsion	2022.12049842	Eh
Electronic Energy	-3507.00854375	Eh
One Electron Energy	-6055.95031350	Eh
Two Electron Energy	2548.94176975	Eh
Potential Energy	-2964.76833485	Eh
Kinetic Energy	1479.88028952	Eh
Virial Ratio	2.00338389
Dispersion correction	-0.014606194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.39971	-14.94332	2.45639
y	12.95894	-8.76508	4.19386
z	2.35072	-4.35628	-2.00556
μ [Debye]			13.36430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1484.88804533	Eh
Final Single Point Energy	-1484.90265153
CPCM Dielectric	-0.04616181	Eh
Nuclear Repulsion	2022.12049842	Eh
Dispersion correction	-0.014606194	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License