saflufenacil_CONF100_gas

Title:	saflufenacil_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362543
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17ClF4N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
saflufenacil_CONF100_gas
Cl	-3.275560	2.578180	0.476033
S	-4.686446	-1.643693	0.797217
F	1.634756	3.419618	0.764687
F	6.823991	-0.921811	1.277014
F	6.480099	-1.430317	-0.777666
F	7.221471	0.524912	-0.250569
O	-5.698216	-1.040698	1.631630
O	-4.118982	-2.927444	1.107514
O	-2.084269	-1.370827	-0.664265
O	2.496991	1.578050	-1.752384
O	2.274641	0.191743	2.549589
N	-5.167245	-1.647036	-0.748118
N	-3.456579	-0.457046	0.875974
N	2.366326	0.805942	0.365671
N	4.363574	0.614964	-0.869913
C	-4.800598	-2.741706	-1.665549
C	-4.332512	-2.204597	-3.010451
C	-5.967400	-3.708857	-1.809958
C	-5.884556	-0.493364	-1.254356
C	1.003051	1.200302	0.404849
C	-1.351338	0.641231	0.315424
C	-2.328426	-0.480003	0.114351
C	-0.007776	0.277364	0.254428
C	3.040495	1.043590	-0.822633
C	4.955335	0.046543	0.234682
C	2.923748	0.289905	1.541451
C	0.667023	2.527886	0.605925
C	4.307303	-0.115668	1.396702
C	-1.648808	1.991227	0.489677
C	-0.646985	2.939491	0.633263
C	5.079609	0.895049	-2.115093
C	6.386057	-0.445674	0.119026
H	-3.962899	-3.269682	-1.216396
H	-3.972851	-3.035116	-3.617696
H	-5.134881	-1.722497	-3.571103
H	-3.509939	-1.501458	-2.895730
H	-6.242543	-4.130624	-0.844130
H	-5.700072	-4.532522	-2.472737
H	-6.847844	-3.220506	-2.232567
H	-6.662871	-0.824145	-1.940949
H	-5.228035	0.202869	-1.780634
H	-6.379364	0.036074	-0.444832
H	-3.614754	0.266022	1.562790
H	0.245458	-0.760221	0.084420
H	4.776289	-0.561327	2.258131
H	-0.886345	3.986068	0.758885
H	5.646295	0.031172	-2.444878
H	5.741208	1.751925	-2.005042
H	4.347578	1.125843	-2.879049

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	C29	1.729457
S2	O8	1.437469
S2	N12	1.618406
S2	N13	1.710820
S2	O7	1.443443
F3	C27	1.325480
F4	C32	1.326435
F5	C32	1.335074
F6	C32	1.332874
O9	C22	1.208066
O10	C24	1.202282
O11	C26	1.203045
N12	C16	1.474589
N12	C19	1.449749
N13	C22	1.361369
N13	H43	1.009734
N14	C20	1.419709
N14	C24	1.386740
N14	C26	1.399811
N15	C31	1.463430
N15	C24	1.391580
N15	C25	1.376014
C16	H33	1.087307
C16	C17	1.521957
C16	C18	1.522387
C17	H36	1.088206
C17	H35	1.091122
C17	H34	1.089892
C18	H39	1.091910
C18	H38	1.090488
C18	H37	1.089227
C19	H41	1.092121
C19	H42	1.086494
C19	H40	1.089312
C20	C27	1.384134
C20	C23	1.377030
C21	C23	1.393298
C21	C22	1.500765
C21	C29	1.393320
C23	H44	1.081486
C25	C32	1.517438
C25	C28	1.340354
C26	C28	1.449022
C27	C30	1.377237
C28	H45	1.077321
C29	C30	1.386893
C30	H46	1.080924
C31	H49	1.082942
C31	H48	1.088146
C31	H47	1.084516

Total SCF energy

	Value	Units
Total Energy	-2511.19913199	Eh
Nuclear Repulsion	3826.34071139	Eh
Electronic Energy	-6337.53984338	Eh
One Electron Energy	-11067.21607847	Eh
Two Electron Energy	4729.67623509	Eh
Potential Energy	-5014.57795407	Eh
Kinetic Energy	2503.37882207	Eh
Virial Ratio	2.00312390
Dispersion correction	-0.028955085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.03892	52.14170	1.10277
y	-20.23476	21.25999	1.02524
z	-24.29546	22.67556	-1.61990
μ [Debye]			5.62151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.19913199	Eh
Final Single Point Energy	-2511.22808708
Nuclear Repulsion	3826.34071139	Eh
Dispersion correction	-0.028955085	Eh

Report data

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