sulfometuron_CONF187_octanol

Title:	sulfometuron_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426291
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
sulfometuron_CONF187_octanol
S	-1.568951	0.299065	1.520118
O	-2.153418	1.261300	2.426083
O	-1.420649	-1.084179	1.932554
O	-1.990112	-3.006513	-0.586237
O	-0.571466	2.896392	0.508386
O	-0.195093	-1.685422	-0.784021
N	-0.030579	0.770633	1.114389
N	1.542908	2.184325	0.168443
N	3.668658	1.759723	-0.534172
N	2.401348	0.045260	0.478995
C	-2.477606	0.329721	-0.002872
C	-2.372196	-0.733170	-0.900289
C	-3.345058	1.384919	-0.235773
C	-3.163060	-0.722111	-2.040470
C	-4.111184	1.391543	-1.391604
C	-4.021339	0.340082	-2.288567
C	0.248783	2.007938	0.597078
C	-1.386150	-1.845770	-0.731513
C	2.576327	1.277435	0.042577
C	4.676474	0.913945	-0.701677
C	3.401622	-0.822054	0.305072
C	4.577998	-0.416033	-0.294382
C	5.919241	1.427888	-1.345983
C	3.172172	-2.211433	0.788622
C	-1.159265	-4.161442	-0.444091
H	-3.435246	2.192375	0.476281
H	-3.102452	-1.538735	-2.748016
H	-4.784067	2.216233	-1.581912
H	-4.624794	0.338787	-3.186191
H	1.741426	3.106838	-0.195884
H	5.397157	-1.105262	-0.444095
H	6.154869	0.851402	-2.241820
H	5.815828	2.474611	-1.622725
H	6.770803	1.328371	-0.671013
H	3.989541	-2.876046	0.517388
H	3.067748	-2.220935	1.875169
H	2.243702	-2.605579	0.373832
H	-1.836261	-4.999592	-0.309045
H	-0.512628	-4.076750	0.428982
H	-0.551189	-4.325835	-1.333205
H	0.711334	0.050216	1.043506

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	C11	1.773723
S1	N7	1.659392
S1	O3	1.451021
S1	O2	1.445085
O4	C25	1.429816
O4	C18	1.316510
O5	C17	1.212446
O6	C18	1.202949
N7	C17	1.369882
N7	H41	1.036562
N8	C19	1.380669
N8	C17	1.374627
N8	H30	1.011521
N9	C20	1.326307
N9	C19	1.326057
N10	C21	1.335302
N10	C19	1.318838
C11	C12	1.395065
C11	C13	1.385698
C12	C18	1.496212
C12	C14	1.387660
C13	C15	1.386700
C13	H26	1.080343
C14	C16	1.387966
C14	H27	1.082206
C15	C16	1.384986
C15	H28	1.081250
C16	H29	1.081614
C20	C23	1.491220
C20	C22	1.394428
C21	C24	1.488906
C21	C22	1.381325
C22	H31	1.080959
C23	H34	1.091167
C23	H32	1.091046
C23	H33	1.087616
C24	H36	1.091595
C24	H37	1.090623
C24	H35	1.087828
C25	H39	1.089756
C25	H40	1.089635
C25	H38	1.085844

Solvation input


CPCM Dielectric	-0.03989467Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1574.75150124	Eh
Nuclear Repulsion	2502.29585174	Eh
Electronic Energy	-4077.04735298	Eh
One Electron Energy	-7131.85514279	Eh
Two Electron Energy	3054.80778981	Eh
Potential Energy	-3143.84217557	Eh
Kinetic Energy	1569.09067433	Eh
Virial Ratio	2.00360771
Dispersion correction	-0.021897657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.89152	-13.78870	2.10282
y	-11.20816	9.16817	-2.03999
z	-9.35548	6.57731	-2.77817
μ [Debye]			10.26257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.75150124	Eh
Final Single Point Energy	-1574.7733989
CPCM Dielectric	-0.03989467	Eh
Nuclear Repulsion	2502.29585174	Eh
Dispersion correction	-0.021897657	Eh

Report data

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