prosulfuron_CONF412_water

Title:	prosulfuron_CONF412_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427042
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF412_water
S	1.139174	1.942877	-1.336490
F	0.318640	-3.024548	2.089128
F	1.335459	-3.634276	0.291982
F	-0.370857	-2.329356	0.174141
O	0.959302	3.376942	-1.442147
O	1.114832	1.142615	-2.548981
O	0.238186	2.606910	1.399865
O	-3.215748	-1.404686	-1.988106
N	-0.094274	1.294013	-0.419668
N	-1.570904	1.254744	1.377707
N	-3.505621	0.086306	1.663570
N	-2.350897	-0.049988	-0.379087
N	-4.332210	-1.274534	-0.068813
C	3.030345	0.316737	-0.113602
C	2.224266	-0.939065	-0.325503
C	2.617690	1.618585	-0.419293
C	1.639576	-1.400509	1.012649
C	4.268673	0.182094	0.509300
C	3.395933	2.728630	-0.105367
C	0.736298	-2.594998	0.890543
C	5.057473	1.277449	0.819568
C	4.618456	2.557207	0.517992
C	-0.428873	1.784721	0.812670
C	-2.503494	0.396128	0.859702
C	-4.402607	-0.751028	1.147667
C	-3.286419	-0.891977	-0.784101
C	-5.541960	-1.148960	2.012257
C	-2.120565	-1.047821	-2.834581
H	1.444475	-0.812893	-1.072388
H	2.892374	-1.707974	-0.716787
H	2.445979	-1.662491	1.700161
H	1.075936	-0.597278	1.490740
H	4.621896	-0.812268	0.753721
H	3.058654	3.726213	-0.345625
H	6.015447	1.128408	1.298880
H	5.221931	3.420610	0.760625
H	-0.752374	0.649746	-0.877582
H	-1.766068	1.592916	2.311877
H	-5.851111	-0.329436	2.657243
H	-6.388354	-1.490831	1.422375
H	-5.229518	-1.972775	2.658640
H	-2.101252	0.023414	-3.033958
H	-2.286518	-1.579960	-3.766047
H	-1.169479	-1.369819	-2.409738

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	C16	1.769866
S1	N9	1.668227
S1	O6	1.452978
S1	O5	1.449158
F2	C20	1.339984
F3	C20	1.340660
F4	C20	1.345210
O7	C23	1.210686
O8	C28	1.429440
O8	C26	1.310532
N9	C23	1.367994
N9	H37	1.028524
N10	C23	1.379992
N10	C24	1.369407
N10	H38	1.012484
N11	C25	1.331115
N11	C24	1.321534
N12	C24	1.325482
N12	C26	1.322189
N13	C25	1.326212
N13	C26	1.323505
C14	C15	1.507217
C14	C16	1.399478
C14	C18	1.392692
C15	C17	1.531484
C15	H30	1.091189
C15	H29	1.087120
C16	C19	1.391550
C17	C20	1.502540
C17	H31	1.091601
C17	H32	1.091532
C18	C21	1.385018
C18	H33	1.083173
C19	C22	1.382941
C19	H34	1.080117
C21	C22	1.386169
C21	H35	1.081512
C22	H36	1.080980
C25	C27	1.484584
C27	H41	1.092750
C27	H39	1.087750
C27	H40	1.086839
C28	H44	1.090293
C28	H42	1.089802
C28	H43	1.085514

Solvation input


CPCM Dielectric	-0.04690897Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88347150	Eh
Nuclear Repulsion	3130.36918187	Eh
Electronic Energy	-4984.25265337	Eh
One Electron Energy	-8772.14029272	Eh
Two Electron Energy	3787.88763935	Eh
Potential Energy	-3701.27563580	Eh
Kinetic Energy	1847.39216431	Eh
Virial Ratio	2.00351377
Dispersion correction	-0.026750455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04834	0.88286	0.93121
y	5.95644	-7.21672	-1.26028
z	-0.13123	1.57157	1.44034
μ [Debye]			5.40993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.8834715	Eh
Final Single Point Energy	-1853.91022195
CPCM Dielectric	-0.04690897	Eh
Nuclear Repulsion	3130.36918187	Eh
Dispersion correction	-0.026750455	Eh

Report data

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