prosulfuron_CONF414_water

Title:	prosulfuron_CONF414_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427040
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_CONF414_water
S	1.208643	1.486913	1.646604
F	-0.158095	-2.439954	-0.573209
F	1.572842	-3.546177	-1.209185
F	0.293025	-2.613822	-2.667825
O	1.256797	0.401194	2.610983
O	0.989294	2.833959	2.132792
O	0.196921	2.783746	-0.813680
O	-3.145001	-1.864300	1.762916
N	-0.041663	1.047535	0.629436
N	-1.660756	1.509991	-0.977638
N	-3.722728	0.587130	-1.288716
N	-2.342468	-0.193770	0.444739
N	-4.470029	-1.136994	0.129381
C	3.099070	0.318620	-0.021834
C	2.377306	-1.003415	-0.050705
C	2.649771	1.479362	0.616990
C	1.673903	-1.188814	-1.397622
C	4.288046	0.420171	-0.740242
C	3.345189	2.681656	0.535931
C	0.851202	-2.444930	-1.461415
C	4.993925	1.608933	-0.825024
C	4.520858	2.746195	-0.188733
C	-0.453468	1.849466	-0.400868
C	-2.604381	0.597409	-0.586791
C	-4.631022	-0.300274	-0.886262
C	-3.307847	-1.041375	0.756031
C	-5.902520	-0.363444	-1.649507
C	-1.927276	-1.818694	2.510118
H	3.116758	-1.793881	0.086851
H	1.674983	-1.106101	0.771832
H	1.016995	-0.344591	-1.613676
H	2.407522	-1.223442	-2.205127
H	4.670099	-0.460477	-1.241928
H	2.977801	3.566762	1.033855
H	5.915617	1.645803	-1.389692
H	5.061136	3.680253	-0.252178
H	-0.689725	0.313336	0.949013
H	-1.924146	2.089942	-1.764626
H	-6.249844	0.634432	-1.910510
H	-5.734144	-0.901671	-2.584813
H	-6.675726	-0.885553	-1.092872
H	-2.040918	-2.554969	3.299669
H	-1.769838	-0.838347	2.958756
H	-1.072233	-2.091900	1.892829

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	1.771161
S1	N9	1.670613
S1	O5	1.452973
S1	O6	1.448801
F2	C20	1.344476
F3	C20	1.340570
F4	C20	1.339967
O7	C23	1.210908
O8	C28	1.429421
O8	C26	1.310550
N9	C23	1.369015
N9	H37	1.030127
N10	C23	1.380381
N10	C24	1.369670
N10	H38	1.012456
N11	C25	1.332086
N11	C24	1.320418
N12	C24	1.326128
N12	C26	1.321852
N13	C25	1.325726
N13	C26	1.323820
C14	C15	1.506504
C14	C16	1.399031
C14	C18	1.392870
C15	C17	1.530795
C15	H29	1.091122
C15	H30	1.086448
C16	C19	1.391290
C17	C20	1.502908
C17	H32	1.091540
C17	H31	1.091293
C18	C21	1.385138
C18	H33	1.083141
C19	C22	1.382570
C19	H34	1.079961
C21	C22	1.386371
C21	H35	1.081538
C22	H36	1.080921
C25	C27	1.484332
C27	H40	1.092170
C27	H39	1.088353
C27	H41	1.086411
C28	H43	1.089561
C28	H44	1.089397
C28	H42	1.085544

Solvation input


CPCM Dielectric	-0.04600067Eh
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	-1853.88313176	Eh
Nuclear Repulsion	3115.12632096	Eh
Electronic Energy	-4969.00945272	Eh
One Electron Energy	-8741.66436936	Eh
Two Electron Energy	3772.65491664	Eh
Potential Energy	-3701.28024141	Eh
Kinetic Energy	1847.39710965	Eh
Virial Ratio	2.00351090
Dispersion correction	-0.026355280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.96545	1.74932	0.78386
y	7.20303	-7.89161	-0.68858
z	1.40279	-3.18801	-1.78522
μ [Debye]			5.25580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88313176	Eh
Final Single Point Energy	-1853.90948704
CPCM Dielectric	-0.04600067	Eh
Nuclear Repulsion	3115.12632096	Eh
Dispersion correction	-0.026355280	Eh

Report data

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