pyrazosulfuron_CONF4_gas

Title:	pyrazosulfuron_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426614
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_CONF4_gas
S	1.713154	-0.807624	1.586225
O	1.677221	0.435335	2.313482
O	2.136993	-2.026886	2.224276
O	2.310851	2.590810	-1.588305
O	0.776190	1.733680	-0.199989
O	0.628930	-2.811019	-0.312156
O	-3.092343	1.881794	1.615315
O	-5.686706	-0.577177	-1.347743
N	3.658676	-1.437180	-0.270913
N	0.179195	-0.990643	0.979210
N	4.301955	-0.978443	-1.334052
N	-1.435398	-1.907396	-0.415782
N	-2.243571	0.005589	0.629891
N	-3.558370	-1.247373	-0.877064
C	2.697565	-0.586896	0.134176
C	2.725560	0.496808	-0.731521
C	3.759550	0.183487	-1.623246
C	4.038712	-2.739860	0.246054
C	1.827879	1.652660	-0.779648
C	-0.139723	-1.962438	0.068909
C	1.531464	3.774181	-1.782286
C	-2.450221	-1.001528	-0.200524
C	1.722254	4.774991	-0.662755
C	-3.247738	0.860088	0.798559
C	-4.551565	-0.389167	-0.697817
C	-4.461399	0.712052	0.145005
C	-1.842455	2.051966	2.276046
C	-5.793921	-1.697470	-2.211239
H	4.112399	0.757905	-2.464161
H	-0.488560	-0.223668	1.119746
H	4.783170	-3.128555	-0.439975
H	3.177720	-3.399659	0.275445
H	4.465705	-2.655950	1.241183
H	0.477390	3.516880	-1.900238
H	1.886900	4.183145	-2.727448
H	1.187260	5.694046	-0.904317
H	1.334276	4.401914	0.283257
H	2.774288	5.026795	-0.532298
H	-5.277983	1.403925	0.281655
H	-1.610447	1.207655	2.926803
H	-1.025525	2.193906	1.569456
H	-1.954987	2.945644	2.883581
H	-6.793591	-1.646486	-2.634370
H	-5.057025	-1.662624	-3.014036
H	-5.675133	-2.637426	-1.671539
H	-1.656047	-2.635693	-1.078153

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	1.768115
S1	N10	1.659817
S1	O2	1.440535
S1	O3	1.439913
O4	C21	1.430189
O4	C19	1.329403
O5	C19	1.203586
O6	C20	1.206701
O7	C27	1.423989
O7	C24	1.317240
O8	C28	1.418512
O8	C25	1.321475
N9	C18	1.452122
N9	C15	1.345665
N9	N11	1.324580
N10	C20	1.369212
N10	H30	1.026595
N11	C17	1.314503
N12	C20	1.384460
N12	C22	1.377243
N12	H46	1.008879
N13	C24	1.329274
N13	C22	1.321582
N14	C25	1.324796
N14	C22	1.321416
C15	C16	1.387310
C16	C19	1.464289
C16	C17	1.400885
C17	H29	1.077774
C18	H33	1.086115
C18	H32	1.085129
C18	H31	1.084406
C21	C23	1.513728
C21	H34	1.091416
C21	H35	1.089457
C23	H36	1.090520
C23	H38	1.089587
C23	H37	1.088417
C24	C26	1.386370
C25	C26	1.389663
C26	H39	1.078968
C27	H40	1.090951
C27	H41	1.089399
C27	H42	1.086473
C28	H45	1.090369
C28	H44	1.090281
C28	H43	1.086729

Total SCF energy

	Value	Units
Total Energy	-1797.78169591	Eh
Nuclear Repulsion	3077.35323446	Eh
Electronic Energy	-4875.13493038	Eh
One Electron Energy	-8583.24468687	Eh
Two Electron Energy	3708.10975649	Eh
Potential Energy	-3589.20785328	Eh
Kinetic Energy	1791.42615737	Eh
Virial Ratio	2.00354775
Dispersion correction	-0.025491753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.74287	3.47294	-1.26992
y	12.97465	-12.13056	0.84408
z	-6.74558	5.51901	-1.22657
μ [Debye]			4.97417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78169591	Eh
Final Single Point Energy	-1797.80718767
Nuclear Repulsion	3077.35323446	Eh
Dispersion correction	-0.025491753	Eh

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