primisulfuron_CONF98_gas

Title:	primisulfuron_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425660
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F4N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
primisulfuron_CONF98_gas
S	-2.429637	-0.134669	-1.624842
F	0.346750	4.259745	0.872622
F	0.370638	3.279695	-1.057098
F	6.011311	-1.806658	-0.885374
F	6.794807	-1.839306	1.131678
O	-2.746736	-0.639917	-2.934169
O	-2.683612	1.242812	-1.262317
O	-3.654739	1.274700	2.003262
O	-1.580846	0.662702	1.436809
O	-0.683978	-2.561553	-1.768083
O	1.866397	2.769415	0.509055
O	5.251758	-0.403822	0.662919
N	-0.792520	-0.329827	-1.333684
N	1.176392	-1.535281	-1.020818
N	1.486909	0.649618	-0.276417
N	3.205625	-0.963057	-0.188835
C	-3.217806	-1.185129	-0.423033
C	-3.410644	-0.755957	0.889979
C	-3.742836	-2.387791	-0.865929
C	-4.158255	-1.551799	1.747085
C	-4.461595	-3.184696	0.011769
C	-4.673043	-2.764287	1.313298
C	-2.768550	0.474519	1.442252
C	-0.163240	-1.538595	-1.407485
C	1.972573	-0.566977	-0.475099
C	2.305704	1.533437	0.268863
C	3.999651	-0.058802	0.344311
C	3.613256	1.244341	0.615509
C	-3.160959	2.477534	2.585519
C	0.543956	3.091576	0.257922
C	5.684753	-1.688186	0.408378
H	-3.594658	-2.696505	-1.890267
H	-0.293592	0.461918	-0.928890
H	-4.331145	-1.229339	2.764974
H	-4.863332	-4.128491	-0.330226
H	-5.245681	-3.376746	1.996591
H	1.623181	-2.434058	-1.127642
H	4.274919	1.972124	1.058907
H	-4.028440	2.986533	2.995152
H	-2.689925	3.112810	1.835008
H	-2.444798	2.274423	3.382129
H	-0.161329	2.347680	0.628485
H	4.952268	-2.451834	0.671580

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	C17	1.780175
S1	N13	1.674220
S1	O7	1.446852
S1	O6	1.438807
F2	C30	1.334678
F3	C30	1.339666
F4	C31	1.339578
F5	C31	1.333499
O8	C29	1.424658
O8	C23	1.319224
O9	C23	1.202532
O10	C24	1.203180
O11	C30	1.384090
O11	C26	1.333538
O12	C31	1.379082
O12	C27	1.337281
N13	C24	1.364756
N13	H33	1.019631
N14	C24	1.394323
N14	C25	1.367233
N14	H37	1.009372
N15	C25	1.324933
N15	C26	1.322457
N16	C25	1.326365
N16	C27	1.316206
C17	C18	1.394767
C17	C19	1.384994
C18	C23	1.493774
C18	C20	1.388135
C19	C21	1.386371
C19	H32	1.080060
C20	C22	1.386833
C20	H34	1.081651
C21	C22	1.383991
C21	H35	1.081250
C22	H36	1.081624
C26	C28	1.383269
C27	C28	1.386013
C28	H38	1.078920
C29	H41	1.090288
C29	H40	1.090282
C29	H39	1.086003
C30	H42	1.090012
C31	H43	1.090398

Total SCF energy

	Value	Units
Total Energy	-2122.24299758	Eh
Nuclear Repulsion	3567.16152588	Eh
Electronic Energy	-5689.40452346	Eh
One Electron Energy	-10016.18825993	Eh
Two Electron Energy	4326.78373647	Eh
Potential Energy	-4237.35430387	Eh
Kinetic Energy	2115.11130629	Eh
Virial Ratio	2.00337178
Dispersion correction	-0.024730832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.67802	28.18214	-0.49588
y	-6.40074	5.68940	-0.71134
z	10.65763	-8.22351	2.43412
μ [Debye]			6.56791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.24299758	Eh
Final Single Point Energy	-2122.26772841
Nuclear Repulsion	3567.16152588	Eh
Dispersion correction	-0.024730832	Eh

Report data

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