prosulfuron_CONF493_gas

Title:	prosulfuron_CONF493_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427129
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_CONF493_gas
S	1.128391	1.503528	1.667353
F	0.352788	-3.016400	-1.275322
F	1.657427	-3.784419	0.253465
F	2.055595	-4.218974	-1.818465
O	1.137956	0.276366	2.437527
O	1.097709	2.781617	2.331231
O	-0.057850	3.279985	-0.457539
O	-3.204802	-1.958568	1.146879
N	-0.235212	1.328155	0.705170
N	-1.941205	2.058959	-0.699284
N	-4.001817	1.190437	-1.112911
N	-2.503478	0.021696	0.274748
N	-4.642998	-0.858402	-0.146614
C	2.808420	0.366711	-0.248763
C	2.046685	-0.930946	-0.129475
C	2.458602	1.509246	0.488343
C	2.492158	-2.025148	-1.090920
C	3.892296	0.494103	-1.109980
C	3.142453	2.707901	0.356527
C	1.639319	-3.264434	-0.980217
C	4.591547	1.685649	-1.240649
C	4.217466	2.797791	-0.511496
C	-0.679028	2.297372	-0.154483
C	-2.838925	1.049358	-0.497813
C	-4.870783	0.207174	-0.898634
C	-3.444228	-0.903456	0.409979
C	-6.193728	0.301683	-1.577885
C	-1.923850	-2.112976	1.745109
H	2.125731	-1.292256	0.895649
H	0.987067	-0.726144	-0.298920
H	2.442378	-1.682942	-2.127331
H	3.526303	-2.318829	-0.896685
H	4.212309	-0.351237	-1.702690
H	2.831002	3.571223	0.925811
H	5.429836	1.737792	-1.922690
H	4.750216	3.732696	-0.615051
H	-0.852260	0.534194	0.901193
H	-2.265165	2.791466	-1.314476
H	-6.128444	-0.162901	-2.563910
H	-6.955197	-0.229613	-1.013009
H	-6.483250	1.339637	-1.721998
H	-1.138964	-2.199355	0.993304
H	-1.975992	-3.038652	2.310410
H	-1.684700	-1.293063	2.423418

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	1.777515
S1	N9	1.678084
S1	O5	1.448857
S1	O6	1.440551
F2	C20	1.343045
F3	C20	1.338911
F4	C20	1.336822
O7	C23	1.201346
O8	C28	1.422167
O8	C26	1.309048
N9	C23	1.369437
N9	H37	1.024474
N10	C23	1.395256
N10	C24	1.365938
N10	H38	1.009939
N11	C25	1.329595
N11	C24	1.323090
N12	C24	1.328708
N12	C26	1.326350
N13	C25	1.323961
N13	C26	1.322450
C14	C15	1.509432
C14	C16	1.403953
C14	C18	1.390220
C15	C17	1.523188
C15	H30	1.092449
C15	H29	1.089804
C16	C19	1.386291
C17	C20	1.508449
C17	H31	1.092580
C17	H32	1.092443
C18	C21	1.387735
C18	H33	1.080885
C19	C22	1.384629
C19	H34	1.080005
C21	C22	1.381470
C21	H35	1.081955
C22	H36	1.081015
C25	C27	1.490133
C27	H39	1.091946
C27	H41	1.087171
C27	H40	1.086828
C28	H44	1.090666
C28	H42	1.090284
C28	H43	1.085891

Total SCF energy

	Value	Units
Total Energy	-1853.85686322	Eh
Nuclear Repulsion	3039.97272189	Eh
Electronic Energy	-4893.82958511	Eh
One Electron Energy	-8590.89385352	Eh
Two Electron Energy	3697.06426841	Eh
Potential Energy	-3701.28769086	Eh
Kinetic Energy	1847.43082763	Eh
Virial Ratio	2.00347836
Dispersion correction	-0.024360203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.91550	5.23164	0.31615
y	10.28888	-10.53819	-0.24931
z	-2.77253	1.38669	-1.38584
μ [Debye]			3.66817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85686322	Eh
Final Single Point Energy	-1853.88122342
Nuclear Repulsion	3039.97272189	Eh
Dispersion correction	-0.024360203	Eh

Report data

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