prosulfuron_CONF420_gas

Title:	prosulfuron_CONF420_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427173
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF420_gas
S	1.233558	1.543330	1.695141
F	0.171211	-2.629796	-2.510237
F	-0.127249	-2.573958	-0.378890
F	1.603125	-3.560002	-1.196232
O	1.252752	0.431392	2.624785
O	1.080721	2.892623	2.178956
O	0.194900	2.881345	-0.791637
O	-3.191700	-1.788994	1.762850
N	-0.039258	1.152796	0.674593
N	-1.639364	1.574328	-0.960546
N	-3.639980	0.575389	-1.377749
N	-2.344424	-0.135599	0.451782
N	-4.418920	-1.153562	0.017862
C	3.083411	0.303374	0.015020
C	2.345395	-1.011012	0.031281
C	2.653355	1.484313	0.627342
C	1.574462	-1.199232	-1.278152
C	4.260942	0.370326	-0.724324
C	3.354388	2.675525	0.487612
C	0.806374	-2.493639	-1.340740
C	4.975553	1.548102	-0.860953
C	4.518005	2.708146	-0.258887
C	-0.435588	1.951258	-0.365690
C	-2.568145	0.634139	-0.607357
C	-4.535440	-0.342542	-1.020601
C	-3.307998	-1.004599	0.721943
C	-5.772542	-0.439090	-1.845435
C	-2.036536	-1.682909	2.585835
H	3.079320	-1.811704	0.140370
H	1.682628	-1.091893	0.887898
H	0.870327	-0.379273	-1.425695
H	2.261097	-1.172946	-2.127219
H	4.627058	-0.531905	-1.200456
H	2.987213	3.575159	0.959069
H	5.889602	1.557677	-1.439650
H	5.061614	3.636439	-0.366323
H	-0.687248	0.425531	0.996157
H	-1.898770	2.141014	-1.755367
H	-6.428675	0.402669	-1.616419
H	-5.532590	-0.377745	-2.905237
H	-6.308433	-1.359903	-1.634698
H	-1.127646	-1.933134	2.039471
H	-2.181728	-2.402756	3.385787
H	-1.932640	-0.685770	3.015072

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	C16	1.777499
S1	N9	1.677527
S1	O5	1.449487
S1	O6	1.441537
F2	C20	1.337794
F3	C20	1.342855
F4	C20	1.338964
O7	C23	1.201669
O8	C28	1.422309
O8	C26	1.308544
N9	C23	1.369966
N9	H37	1.025772
N10	C23	1.394635
N10	C24	1.367966
N10	H38	1.010032
N11	C25	1.331165
N11	C24	1.321282
N12	C24	1.328278
N12	C26	1.325376
N13	C26	1.323657
N13	C25	1.322776
C14	C15	1.507495
C14	C16	1.398036
C14	C18	1.392010
C15	C17	1.531137
C15	H29	1.091629
C15	H30	1.086091
C16	C19	1.389229
C17	C20	1.506441
C17	H32	1.092279
C17	H31	1.090829
C18	C21	1.384374
C18	H33	1.083865
C19	C22	1.382870
C19	H34	1.080014
C21	C22	1.384751
C21	H35	1.081881
C22	H36	1.081102
C25	C27	1.489998
C27	H39	1.091566
C27	H40	1.088357
C27	H41	1.086041
C28	H44	1.090562
C28	H42	1.089590
C28	H43	1.085902

Total SCF energy

	Value	Units
Total Energy	-1853.85729372	Eh
Nuclear Repulsion	3112.75713688	Eh
Electronic Energy	-4966.61443061	Eh
One Electron Energy	-8736.47954686	Eh
Two Electron Energy	3769.86511625	Eh
Potential Energy	-3701.29932820	Eh
Kinetic Energy	1847.44203447	Eh
Virial Ratio	2.00347251
Dispersion correction	-0.026299321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.25375	1.65028	0.39653
y	7.44330	-7.74790	-0.30460
z	0.85973	-1.89785	-1.03812
μ [Debye]			2.92882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85729372	Eh
Final Single Point Energy	-1853.88359305
Nuclear Repulsion	3112.75713688	Eh
Dispersion correction	-0.026299321	Eh

Report data

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