pyroxsulam_CONF7_gas

Title:	pyroxsulam_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429183
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
pyroxsulam_CONF7_gas
S	1.799619	1.303588	-1.145567
F	2.746592	-2.106293	-0.756281
F	4.230451	-0.521087	-0.719145
F	4.247123	-2.061279	0.763128
O	0.740404	2.627753	1.233310
O	2.580930	2.508522	-1.255256
O	1.986913	0.169434	-2.008518
O	-1.841628	-2.961646	-0.395340
O	-5.950214	-0.858290	0.041647
N	0.219735	1.797509	-1.324468
N	-2.040268	-0.628134	-0.598773
N	-0.759952	-0.295345	-0.875895
N	-2.077132	1.548297	-0.870221
N	1.155808	1.049377	2.809703
N	-4.144881	0.455693	-0.390771
C	1.887845	0.707565	0.548812
C	2.551289	-0.454128	0.933982
C	1.256957	1.456825	1.564513
C	-0.863704	1.002894	-1.027271
C	-2.838023	0.504355	-0.607825
C	2.455669	-0.863452	2.261365
C	3.441478	-1.285273	0.024192
C	-2.555611	-1.863221	-0.377154
C	1.725115	-0.095012	3.143271
C	-3.906493	-1.927963	-0.149189
C	-4.651699	-0.731372	-0.175186
C	0.019312	3.356751	2.217357
C	-0.412112	-3.016725	-0.344954
C	-6.745283	0.316943	0.014895
H	0.067020	2.789006	-1.205824
H	2.948374	-1.754824	2.615576
H	1.611872	-0.405173	4.175172
H	-4.379108	-2.880074	0.035364
H	-0.843192	2.796060	2.576230
H	-0.316621	4.261186	1.718654
H	0.650868	3.616984	3.065842
H	-0.019074	-2.464582	0.506842
H	0.040979	-2.638220	-1.255606
H	-0.186288	-4.072845	-0.226777
H	-6.439028	1.028319	0.782245
H	-7.762918	-0.012778	0.206365
H	-6.696073	0.814349	-0.953823

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	O7	1.437383
S1	C16	1.798318
S1	O6	1.440258
S1	N10	1.664932
F2	C22	1.328939
F3	C22	1.326276
F4	C22	1.340625
O5	C27	1.421183
O5	C18	1.321966
O8	C28	1.431464
O8	C23	1.310206
O9	C26	1.322598
O9	C29	1.419163
N10	H30	1.010180
N10	C19	1.376074
N11	N12	1.351575
N11	C23	1.356515
N11	C20	1.385289
N12	C19	1.311146
N13	C20	1.318189
N13	C19	1.339603
N14	C18	1.314056
N14	C24	1.320986
N15	C20	1.325654
N15	C26	1.308612
C16	C18	1.411049
C16	C17	1.392137
C17	C21	1.392349
C17	C22	1.520183
C21	H31	1.078317
C21	C24	1.379118
C23	C25	1.371511
C24	H32	1.083441
C25	C26	1.409907
C25	H33	1.078861
C27	H36	1.089271
C27	H34	1.089531
C27	H35	1.086075
C28	H39	1.086440
C28	H37	1.088530
C28	H38	1.085285
C29	H40	1.090263
C29	H41	1.086719
C29	H42	1.090068

Total SCF energy

	Value	Units
Total Energy	-1943.81402859	Eh
Nuclear Repulsion	3332.81567546	Eh
Electronic Energy	-5276.62970405	Eh
One Electron Energy	-9300.04893354	Eh
Two Electron Energy	4023.41922950	Eh
Potential Energy	-3881.06980426	Eh
Kinetic Energy	1937.25577568	Eh
Virial Ratio	2.00338533
Dispersion correction	-0.024219751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.51090	29.07333	-1.43756
y	5.40781	-6.09808	-0.69027
z	11.88941	-9.76232	2.12709
μ [Debye]			6.75735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.81402859	Eh
Final Single Point Energy	-1943.83824834
Nuclear Repulsion	3332.81567546	Eh
Dispersion correction	-0.024219751	Eh

Report data

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