sulfentrazone_CONF15_water

Title:	sulfentrazone_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362439
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H10Cl2F2N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
sulfentrazone_CONF15_water
Cl	-0.977424	3.058915	-0.060099
Cl	4.159930	1.551349	-0.184577
S	3.356060	-2.186173	1.134514
F	-5.738989	0.418595	-0.896209
F	-5.279578	-1.694437	-0.839597
O	-2.115118	0.104235	-2.251211
O	2.071035	-2.642106	1.638907
O	4.351022	-3.157538	0.714848
N	-1.552713	0.155082	0.000754
N	-3.603274	-0.218242	-0.466358
N	-2.201368	0.034326	1.198375
N	3.057138	-1.254880	-0.218923
C	-0.188863	0.484587	-0.062575
C	-2.378324	0.026783	-1.067396
C	-3.429700	-0.196217	0.906835
C	2.114197	-0.214141	-0.157482
C	0.759928	-0.517781	-0.119613
C	0.208119	1.817081	-0.088446
C	2.489936	1.129792	-0.157696
C	1.549784	2.146058	-0.141538
C	-4.785825	-0.488956	-1.196501
C	-4.502203	-0.400593	1.901661
C	4.071600	-1.096646	2.337769
H	0.436854	-1.548389	-0.151126
H	3.905647	-1.057517	-0.742927
H	1.863667	3.180287	-0.157887
H	-4.584677	-0.473108	-2.265522
H	-5.286055	0.349187	1.800088
H	-4.079282	-0.320240	2.899685
H	-4.958534	-1.384578	1.801839
H	3.379513	-0.284692	2.554234
H	4.248189	-1.672368	3.245853
H	5.014140	-0.706806	1.960594

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	C18	1.717110
Cl2	C19	1.722589
S3	C23	1.773947
S3	O7	1.453814
S3	N12	1.669866
S3	O8	1.452453
F4	C21	1.349943
F5	C21	1.350688
O6	C14	1.215193
N9	C14	1.356112
N9	N11	1.367345
N9	C13	1.404518
N10	C14	1.386285
N10	C15	1.384295
N10	C21	1.415917
N11	C15	1.283334
N12	H25	1.016612
N12	C16	1.405721
C13	C18	1.390613
C13	C17	1.381376
C15	C22	1.477062
C16	C17	1.388408
C16	C19	1.395470
C17	H24	1.080520
C18	C20	1.382429
C19	C20	1.384537
C20	H26	1.080935
C21	H27	1.087896
C22	H29	1.086909
C22	H30	1.089233
C22	H28	1.089454
C23	H33	1.087482
C23	H32	1.089613
C23	H31	1.088628

Solvation input


CPCM Dielectric	-0.04879212Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2388.34111095	Eh
Nuclear Repulsion	2513.79086545	Eh
Electronic Energy	-4902.13197639	Eh
One Electron Energy	-8286.82807907	Eh
Two Electron Energy	3384.69610268	Eh
Potential Energy	-4770.37810874	Eh
Kinetic Energy	2382.03699779	Eh
Virial Ratio	2.00264652
Dispersion correction	-0.019120821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.19467	-5.87598	0.31870
y	-8.56329	10.50057	1.93728
z	11.66605	-10.42315	1.24290
μ [Debye]			5.90629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2388.34111095	Eh
Final Single Point Energy	-2388.36023177
CPCM Dielectric	-0.04879212	Eh
Nuclear Repulsion	2513.79086545	Eh
Dispersion correction	-0.019120821	Eh

Report data

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