propyrisulfuron_CONF27_water

Title:	propyrisulfuron_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427849
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF27_water
Cl	-5.091474	-0.635970	0.481006
S	-1.752187	-0.685961	1.770850
O	-2.678961	-1.755634	2.052986
O	-1.134658	0.045020	2.858428
O	-1.701557	-2.112493	-0.809734
O	4.944326	-2.062141	-2.243331
O	3.667005	-0.238972	1.830377
N	-1.919228	1.491193	0.139104
N	-0.646876	1.827279	0.318233
N	-4.006226	1.496906	-0.626912
N	-0.466767	-1.242509	0.887436
N	0.546171	-2.049638	-1.037358
N	2.737541	-2.056392	-1.647148
N	2.100672	-1.141045	0.432274
C	-2.549091	0.406982	0.695366
C	-0.247525	2.889213	-0.325265
C	1.181460	3.299178	-0.171907
C	-2.835242	2.122941	-0.651285
C	1.978003	3.162751	-1.472741
C	-1.114849	3.650655	-1.159982
C	-2.408341	3.274607	-1.330210
C	-3.829917	0.454487	0.179272
C	2.153382	1.723271	-1.927011
C	-0.618849	-1.823345	-0.345353
C	1.851024	-1.727477	-0.726067
C	3.999938	-1.760153	-1.369542
C	3.369731	-0.842566	0.692392
C	4.393531	-1.137666	-0.190070
C	4.580886	-2.696686	-3.468060
C	2.611031	0.100541	2.727203
H	1.204496	4.341401	0.154762
H	1.646529	2.704590	0.616023
H	2.958117	3.615685	-1.313232
H	1.501479	3.748885	-2.262625
H	-0.730187	4.532393	-1.652396
H	-3.099407	3.821196	-1.955101
H	2.705085	1.149180	-1.182110
H	1.198897	1.222918	-2.098911
H	2.717806	1.674617	-2.858290
H	0.414857	-2.490792	-1.938178
H	5.425227	-0.898360	0.020991
H	5.511890	-2.841951	-4.008422
H	3.915372	-2.072441	-4.063022
H	4.112174	-3.664969	-3.296797
H	3.088214	0.593128	3.569372
H	2.087362	-0.785238	3.086931
H	1.901769	0.792469	2.270907
H	0.483452	-0.944698	1.156474

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.694599
S2	C15	1.728076
S2	N11	1.656041
S2	O4	1.448620
S2	O3	1.443160
O5	C24	1.213059
O6	C29	1.426428
O6	C26	1.321580
O7	C30	1.426411
O7	C27	1.322009
N8	C15	1.371739
N8	C18	1.364882
N8	N9	1.328127
N9	C16	1.304329
N10	C22	1.329532
N10	C18	1.328050
N11	C24	1.371229
N11	H48	1.031498
N12	C25	1.379613
N12	C24	1.373809
N12	H40	1.011601
N13	C26	1.326073
N13	C25	1.320033
N14	C27	1.329384
N14	C25	1.322112
C15	C22	1.381711
C16	C17	1.494519
C16	C20	1.424359
C17	C19	1.531425
C17	H31	1.092461
C17	H32	1.091173
C18	C21	1.403395
C19	C23	1.519612
C19	H34	1.092952
C19	H33	1.091428
C20	C21	1.357760
C20	H35	1.080693
C21	H36	1.080195
C23	H38	1.091304
C23	H37	1.090337
C23	H39	1.090056
C26	C28	1.390525
C27	C28	1.383470
C28	H41	1.079912
C29	H44	1.089309
C29	H43	1.089298
C29	H42	1.086214
C30	H47	1.090882
C30	H46	1.090063
C30	H45	1.086091

Solvation input


CPCM Dielectric	-0.05385886Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2238.50084265	Eh
Nuclear Repulsion	3593.85091095	Eh
Electronic Energy	-5832.35175359	Eh
One Electron Energy	-10219.39506933	Eh
Two Electron Energy	4387.04331574	Eh
Potential Energy	-4469.93492221	Eh
Kinetic Energy	2231.43407957	Eh
Virial Ratio	2.00316692
Dispersion correction	-0.030729317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.45125	-37.92635	4.52490
y	14.99499	-12.00957	2.98541
z	-15.06207	12.40553	-2.65654
μ [Debye]			15.34467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.50084265	Eh
Final Single Point Energy	-2238.53157196
CPCM Dielectric	-0.05385886	Eh
Nuclear Repulsion	3593.85091095	Eh
Dispersion correction	-0.030729317	Eh

Report data

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