propyrisulfuron_CONF15_water

Title:	propyrisulfuron_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427868
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_CONF15_water
Cl	-5.174100	-0.254662	0.720498
S	-2.016731	-1.601879	-0.223478
O	-1.687235	-1.842553	-1.613769
O	-2.989400	-2.434179	0.441278
O	-1.288769	-0.979765	2.579533
O	5.326191	0.240634	1.740392
O	3.132271	-1.832085	-1.784818
N	-1.726152	1.127060	-0.228804
N	-0.437424	1.092368	-0.532037
N	-3.730337	1.916711	0.326383
N	-0.550489	-1.675298	0.544808
N	0.930542	-0.908876	2.159524
N	3.126074	-0.341005	1.962331
N	2.022280	-1.401041	0.167010
C	-2.532232	0.040430	-0.005993
C	0.157684	2.249555	-0.638892
C	1.624456	2.222338	-0.948824
C	-2.487496	2.241905	-0.009238
C	1.941276	1.660385	-2.333553
C	-0.532877	3.479821	-0.468226
C	-1.856052	3.484925	-0.153073
C	-3.754825	0.587878	0.335057
C	1.372587	2.504083	-3.462715
C	-0.370813	-1.178078	1.812319
C	2.072397	-0.885355	1.383251
C	4.231752	-0.295292	1.230376
C	3.135433	-1.340748	-0.557881
C	4.303636	-0.783250	-0.069785
C	5.285959	0.783491	3.058844
C	1.926885	-2.388634	-2.305377
H	2.020833	3.235348	-0.864768
H	2.132327	1.631547	-0.183214
H	1.560799	0.639600	-2.408647
H	3.026711	1.594193	-2.430545
H	0.009853	4.406741	-0.583869
H	-2.417577	4.395577	-0.004008
H	1.738759	3.531102	-3.413466
H	1.657337	2.098365	-4.433571
H	0.281977	2.540577	-3.434914
H	1.040825	-0.536479	3.093639
H	5.209064	-0.733596	-0.656227
H	5.046259	0.023440	3.801249
H	4.570941	1.601908	3.134504
H	6.285543	1.164459	3.247467
H	2.172971	-2.741682	-3.302549
H	1.137527	-1.640105	-2.385433
H	1.577106	-3.230217	-1.707617
H	0.292014	-1.704564	-0.052678

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	1.694928
S2	C15	1.734999
S2	N11	1.656961
S2	O3	1.448931
S2	O4	1.442466
O5	C24	1.212678
O6	C29	1.426404
O6	C26	1.321034
O7	C30	1.426073
O7	C27	1.321664
N8	C15	1.371195
N8	C18	1.367748
N8	N9	1.324377
N9	C16	1.305624
N10	C22	1.329087
N10	C18	1.327798
N11	C24	1.373352
N11	H48	1.033275
N12	C25	1.380937
N12	C24	1.373516
N12	H40	1.011639
N13	C26	1.326790
N13	C25	1.319805
N14	C27	1.329741
N14	C25	1.322001
C15	C22	1.382298
C16	C17	1.499406
C16	C20	1.421111
C17	C19	1.527626
C17	H32	1.092303
C17	H31	1.091041
C18	C21	1.401609
C19	C23	1.519947
C19	H33	1.091972
C19	H34	1.091768
C20	C21	1.360198
C20	H35	1.080329
C21	H36	1.080193
C23	H39	1.091574
C23	H37	1.091456
C23	H38	1.090069
C26	C28	1.390571
C27	C28	1.383380
C28	H41	1.079898
C29	H43	1.089395
C29	H42	1.089173
C29	H44	1.086224
C30	H46	1.090775
C30	H47	1.089919
C30	H45	1.086072

Solvation input


CPCM Dielectric	-0.05350232Eh
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	-2238.49785245	Eh
Nuclear Repulsion	3624.92774897	Eh
Electronic Energy	-5863.42560142	Eh
One Electron Energy	-10281.10362549	Eh
Two Electron Energy	4417.67802407	Eh
Potential Energy	-4469.93096108	Eh
Kinetic Energy	2231.43310864	Eh
Virial Ratio	2.00316601
Dispersion correction	-0.031694182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.11751	-36.96046	5.15705
y	15.81169	-12.33588	3.47581
z	-14.48751	13.95421	-0.53330
μ [Debye]			15.86555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.49785245	Eh
Final Single Point Energy	-2238.52954663
CPCM Dielectric	-0.05350232	Eh
Nuclear Repulsion	3624.92774897	Eh
Dispersion correction	-0.031694182	Eh

Report data

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