pyrazosulfuron_CONF20_water

Title:	pyrazosulfuron_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426456
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_CONF20_water
S	2.011847	-0.927375	-1.582004
O	2.537477	-2.176131	-2.081353
O	2.110819	0.255951	-2.404420
O	1.375626	2.221245	1.857433
O	0.713684	1.625220	-0.197619
O	0.733259	-2.813496	0.224365
O	-2.634064	1.927093	-2.149839
O	-5.082120	0.396961	1.482970
N	3.716133	-1.335279	0.552319
N	0.403312	-1.100536	-1.228560
N	4.072663	-0.850483	1.733936
N	-1.269401	-1.773747	0.240995
N	-1.946459	0.069164	-1.003256
N	-3.176859	-0.701389	0.858064
C	2.733174	-0.603197	-0.001321
C	2.438064	0.424319	0.886240
C	3.315082	0.202865	1.953187
C	4.366532	-2.545952	0.080742
C	1.421396	1.471076	0.768525
C	0.004124	-1.955651	-0.229683
C	0.394810	3.274316	1.914295
C	-2.165014	-0.746163	0.012287
C	-0.985473	2.754708	2.245278
C	-2.810008	1.068184	-1.161476
C	-4.040937	0.288205	0.675744
C	-3.904673	1.236937	-0.330491
C	-1.533947	1.749299	-3.040737
C	-5.256746	-0.563067	2.523161
H	3.421575	0.770420	2.863131
H	-0.241464	-0.334518	-1.476287
H	5.098336	-2.818375	0.832466
H	4.876248	-2.376326	-0.862330
H	3.646633	-3.351666	-0.023420
H	0.397670	3.837100	0.979843
H	0.754513	3.932759	2.702806
H	-1.403013	2.142129	1.445363
H	-0.983099	2.172574	3.167554
H	-1.652530	3.604710	2.390812
H	-4.610282	2.043710	-0.463407
H	-0.580043	1.869782	-2.528334
H	-1.568667	0.779602	-3.536925
H	-1.632729	2.532050	-3.787331
H	-5.396662	-1.567201	2.124187
H	-4.417508	-0.563918	3.217666
H	-6.156516	-0.260627	3.051222
H	-1.518928	-2.394258	1.000444

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	1.767474
S1	N10	1.655987
S1	O3	1.444446
S1	O2	1.443963
O4	C21	1.440205
O4	C19	1.323091
O5	C19	1.207498
O6	C20	1.213959
O7	C27	1.426733
O7	C24	1.321190
O8	C28	1.426235
O8	C25	1.321932
N9	C18	1.452974
N9	C15	1.344868
N9	N11	1.326031
N10	C20	1.374164
N10	H30	1.031450
N11	C17	1.315881
N12	C22	1.382157
N12	C20	1.369851
N12	H46	1.011959
N13	C24	1.329959
N13	C22	1.320550
N14	C25	1.326336
N14	C22	1.319535
C15	C16	1.389476
C16	C19	1.463957
C16	C17	1.398777
C17	H29	1.077709
C18	H33	1.085486
C18	H32	1.085342
C18	H31	1.083901
C21	C23	1.511530
C21	H34	1.090841
C21	H35	1.088431
C23	H37	1.090632
C23	H36	1.090622
C23	H38	1.090252
C24	C26	1.384668
C25	C26	1.389665
C26	H39	1.080015
C27	H41	1.089826
C27	H40	1.089498
C27	H42	1.086213
C28	H43	1.089514
C28	H44	1.089338
C28	H45	1.086234

Solvation input


CPCM Dielectric	-0.04279117Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1797.79936322	Eh
Nuclear Repulsion	3160.20524565	Eh
Electronic Energy	-4958.00460887	Eh
One Electron Energy	-8749.59434228	Eh
Two Electron Energy	3791.58973341	Eh
Potential Energy	-3589.15506288	Eh
Kinetic Energy	1791.35569967	Eh
Virial Ratio	2.00359709
Dispersion correction	-0.028271395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.33469	9.05470	-2.27998
y	9.56463	-8.31302	1.25161
z	10.41722	-8.38271	2.03451
μ [Debye]			8.39335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79936322	Eh
Final Single Point Energy	-1797.82763461
CPCM Dielectric	-0.04279117	Eh
Nuclear Repulsion	3160.20524565	Eh
Dispersion correction	-0.028271395	Eh

Report data

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