pyrazosulfuron_CONF40_gas

Title:	pyrazosulfuron_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426613
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
pyrazosulfuron_CONF40_gas
S	1.821241	-0.823299	-1.440454
O	2.323499	-2.045077	-2.013912
O	1.820720	0.404012	-2.194960
O	1.997874	2.596491	1.777815
O	0.662952	1.712098	0.212109
O	0.631246	-2.804542	0.414073
O	-3.003136	1.794937	-1.873274
O	-5.711263	-0.520826	1.101937
N	3.629836	-1.361062	0.576496
N	0.246839	-1.030561	-0.959548
N	4.161698	-0.873694	1.687807
N	-1.443183	-1.919372	0.363446
N	-2.202242	-0.047061	-0.787382
N	-3.574768	-1.226352	0.727714
C	2.673852	-0.551468	0.085581
C	2.584808	0.535115	0.943917
C	3.550039	0.265527	1.922941
C	4.101452	-2.651168	0.105186
C	1.645128	1.657089	0.906023
C	-0.120203	-1.977085	-0.039928
C	1.160485	3.750030	1.894724
C	-2.443465	-1.016462	0.077792
C	1.445513	4.775134	0.818014
C	-3.192951	0.807205	-1.022536
C	-4.554853	-0.369795	0.480468
C	-4.428701	0.694026	-0.404511
C	-1.730866	1.932758	-2.497236
C	-5.849740	-1.590400	2.023283
H	3.807361	0.856000	2.787022
H	-0.420103	-0.279100	-1.168908
H	4.817751	-2.995520	0.842886
H	4.586533	-2.561006	-0.862231
H	3.275054	-3.350894	0.032175
H	1.389084	4.154548	2.880064
H	0.109409	3.456322	1.885118
H	2.495221	5.067278	0.817886
H	1.187586	4.403972	-0.172156
H	0.850659	5.669877	1.004491
H	-5.234278	1.385971	-0.595569
H	-0.937402	2.098176	-1.769256
H	-1.483291	1.062478	-3.106629
H	-1.816804	2.802815	-3.142262
H	-5.715533	-2.559795	1.542676
H	-5.139380	-1.509785	2.846623
H	-6.862509	-1.514502	2.409924
H	-1.693823	-2.623882	1.040724

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	C15	1.769073
S1	N10	1.659208
S1	O3	1.440685
S1	O2	1.440090
O4	C21	1.430224
O4	C19	1.329258
O5	C19	1.203832
O6	C20	1.206432
O7	C27	1.423725
O7	C24	1.317346
O8	C28	1.418465
O8	C25	1.321483
N9	C18	1.452215
N9	C15	1.345491
N9	N11	1.324921
N10	C20	1.369791
N10	H30	1.026322
N11	C17	1.314245
N12	C20	1.384311
N12	C22	1.377465
N12	H46	1.008891
N13	C24	1.329125
N13	C22	1.321534
N14	C25	1.324910
N14	C22	1.321476
C15	C16	1.387563
C16	C19	1.463988
C16	C17	1.401013
C17	H29	1.077733
C18	H32	1.085969
C18	H33	1.085302
C18	H31	1.084373
C21	C23	1.513732
C21	H35	1.091383
C21	H34	1.089398
C23	H38	1.090500
C23	H36	1.089603
C23	H37	1.088450
C24	C26	1.386305
C25	C26	1.389539
C26	H39	1.079002
C27	H41	1.090890
C27	H40	1.089451
C27	H42	1.086482
C28	H44	1.090412
C28	H43	1.090285
C28	H45	1.086717

Total SCF energy

	Value	Units
Total Energy	-1797.78151836	Eh
Nuclear Repulsion	3084.11174254	Eh
Electronic Energy	-4881.89326090	Eh
One Electron Energy	-8596.75411152	Eh
Two Electron Energy	3714.86085062	Eh
Potential Energy	-3589.20867468	Eh
Kinetic Energy	1791.42715631	Eh
Virial Ratio	2.00354709
Dispersion correction	-0.025606660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.63617	4.26137	-1.37479
y	13.13123	-12.26505	0.86617
z	6.58744	-5.43079	1.15666
μ [Debye]			5.06970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78151836	Eh
Final Single Point Energy	-1797.80712502
Nuclear Repulsion	3084.11174254	Eh
Dispersion correction	-0.025606660	Eh

Report data

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